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[ CAS No. 42538-40-9 ] {[proInfo.proName]}

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Chemical Structure| 42538-40-9
Chemical Structure| 42538-40-9
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Quality Control of [ 42538-40-9 ]

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Product Details of [ 42538-40-9 ]

CAS No. :42538-40-9 MDL No. :MFCD03092958
Formula : C9H10BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JFVLNTLXEZDFHW-QMMMGPOBSA-N
M.W : 244.09 Pubchem ID :193338
Synonyms :

Calculated chemistry of [ 42538-40-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.2
TPSA : 63.32 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : -0.72
Log Po/w (WLOGP) : 1.4
Log Po/w (MLOGP) : -0.39
Log Po/w (SILICOS-IT) : 1.55
Consensus Log Po/w : 0.66

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.04
Solubility : 22.1 mg/ml ; 0.0905 mol/l
Class : Very soluble
Log S (Ali) : -0.13
Solubility : 179.0 mg/ml ; 0.735 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.72
Solubility : 0.461 mg/ml ; 0.00189 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.13

Safety of [ 42538-40-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 42538-40-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 42538-40-9 ]

[ 42538-40-9 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 42538-40-9 ]
  • [ 55135-66-5 ]
  • [ 147912-84-3 ]
  • 2
  • [ 63-91-2 ]
  • [ 42538-40-9 ]
  • [ 24250-84-8 ]
  • 3
  • [ 42538-40-9 ]
  • [ 458528-69-3 ]
  • 4
  • [ 42538-40-9 ]
  • [ 79815-20-6 ]
YieldReaction ConditionsOperation in experiment
95.9% With potassium carbonate;copper(l) chloride; In 1-methyl-pyrrolidin-2-one; at 80 - 100℃; for 3.5 - 4h;Product distribution / selectivity; Example 1 (S)-2,3-dihydro-1 H-indole-2-carboxylic acid: Conversion of <strong>[42538-40-9](S)-2-bromophenylalanine</strong> with 2 molpercent CuCl in NMP at 100°C A flask was charged successively with 366 mg (1.5 mmol) <strong>[42538-40-9](S)-2-bromophenylalanine</strong>, 217 mg (1.6 mmol) K2CO3, 3.2 mg (0.03 mmol) CuCl and 3.2 g NMP. The reactor was flushed with argon and then kept under a slow stream of argon. The reaction mixture was stirred and heated until 100°C and kept at this temperature. Samples were taken regularly and analyzed by HPLC. After 4 hours, full conversion of <strong>[42538-40-9](S)-2-bromophenylalanine</strong> was found. The yield (measured in solution) of (S)-2,3-dihydro-1 H-indole-2-carboxylic acid was 95.9 percent, ee > 98.6percent.; Example 2 (S)-2,3-dihydro-1H-indole-2-carboxylic acid: Conversion of <strong>[42538-40-9](S)-2-bromophenylalanine</strong> with 1 molpercent CuCl in NMP at 80°C A flask was charged successively with 9.76 g (40.0 mmol) <strong>[42538-40-9](S)-2-bromophenylalanine</strong>, 5.80 g (42.0 mmol) K2CO3, 40 mg (0.4 mmol) CuCl and 40 g NMP. The reactor was flushed with argon and then kept under a slow stream of argon. The reaction mixture was stirred and heated until 80°C and kept at this temperature. Samples were taken regularly and analyzed by HPLC. After 3.5 h full conversion of <strong>[42538-40-9](S)-2-bromophenylalanine</strong> was found. The reaction mixture was cooled to 25°C and then 40 mL H2O and 50 mL aqueous EtOAc were added. The pH of this mixture was adjusted to 3.3 with 3.5 g 37percent aqueous HCl. The phases were separated. The H2O phase was extracted with 2 x 50 mL aqueous EtOAc. The combined organic layers were washed with 25 mL sat aqueous NaCl. Then the organic phase was concentrated. The residu was dissolved in 16 mL 5N aqueous HCl, followed by pH adjustment to 2.1 with 9.4 g 32percent aqueous NaOH. The precipitated (S)-2,3-dihydro-1H-indole-2-carboxylic acid was isolated by filtration and washed with 2 x 10 mL H2O. 3.24 g (19.8 mmol) (S)-2,3-dihydro-1 H-indole-2-carboxylic acid was found after drying. Yield 49.5percent, ee >99percent.
95.6% With potassium carbonate; In water; at 95℃; for 22h;Product distribution / selectivity; A flask was charged successively with 366 mg (1.5 mmol) <strong>[42538-40-9](S)-2-bromophenylalanine</strong>, 217 mg (1.6 mmmol) K2CO3 and 3 g H2O. The reactor was flushed with argon and then kept under a slow stream of argon. The reaction mixture was stirred and heated until 95°C and kept at this temperature. Samples were taken regularly and analyzed by HPLC. After 5h hour the conversion was approximately 37percent. After 22h full conversion of <strong>[42538-40-9](S)-2-bromophenylalanine</strong> was found. The reaction mixture was cooled to 25°C and analyzed by HPLC. The yield in solution of (S)-2,3-dihydro-1 H-indole-2-carboxylic acid was 95.6 percent, ee > 99percent.
81.1% With potassium carbonate;copper(l) chloride; In water; at 95℃; for 2 - 4h;Product distribution / selectivity; Example 3 (S)-2,3-dihydro-1 H-indole-2-carboxylic acid: Conversion of <strong>[42538-40-9](S)-2-bromophenylalanine</strong> with 2 molpercent CuCl in water at 95°C A flask was charged successively with 366 mg (1.5 mmol) <strong>[42538-40-9](S)-2-bromophenylalanine</strong>, 217 mg (1.6 mmol) K2CO3, 3 mg (0.03 mmol) CuCl and 3.4 g H2O. The reactor was flushed with argon and then kept under a slow stream of argon. The reaction mixture was stirred and heated until 95°C and kept at this temperature. Samples were taken regularly and analyzed by HPLC. After 2 hour full conversion of <strong>[42538-40-9](S)-2-bromophenylalanine</strong> was found. The reaction mixture was cooled to 25°C and analyzed by HPLC. The yield in solution of (S)-2,3-dihydro-1 H-indole-2-carboxylic acid was 81.1 percent, ee > 99percent.; Example 4 (S)-2,3-dihydro-1 H-indole-2-carboxylic acid: Conversion of <strong>[42538-40-9](S)-2-bromophenylalanine</strong> with 0.01 molpercent CuCl in water at 95°C A flask was charged successively with 4.89 g (20.0 mmol) <strong>[42538-40-9](S)-2-bromophenylalanine</strong>, 2.93 g (21.2 mmol) K2CO3, 0.2 mg CuCl (2.9 mmol) and 39.7 g H2O. The reactor was flushed with argon and then kept under a slow stream of argon. The reaction mixture was stirred and heated until 95°C and kept at this temperature. Samples were taken regularly and analyzed by HPLC. After 4h hour full conversion of <strong>[42538-40-9](S)-2-bromophenylalanine</strong> was found. The reaction mixture was cooled to 25°C. Then the reaction mixture was acidified with 4.47 g 5M aqueous HCI until pH = 4.4. The precipitated (S)-2,3-dihydro-1 H-indole-2-carboxylic acid was isolated by filtration and washed with 2 x 10 mL H2O. Found after drying 2.24 g (13.7 mmol) (S)-2,3-dihydro-1 H-indole-2-carboxylic acid. Yield 69percent, ee >99percent.
69% Example 4; (S)-2,3-dihydro-1 H-indole-2-carboxylic acid: Conversion of (S)-2- bromophenylalanine with 0.01 molpercent CuCI in water at 95°C EPO <DP n="30"/>; A flask was charged successively with 4.89 g (20.0 mmol) (S)-2- bromophenylalanine, 2.93 g (21.2 mmol) K2CO3, 0.2 mg CuCI (2.9 mmol) and 39.7 g H2O. The reactor was flushed with argon and then kept under a slow stream of argon. The reaction mixture was stirred and heated until 95°C and kept at this temperature. Samples were taken regularly and analyzed by HPLC. After 4h hour full conversion of <strong>[42538-40-9](S)-2-bromophenylalanine</strong> was found. The reaction mixture was cooled to 25°C. Then the reaction mixture was acidified with 4.47 g 5M aqueous HCI until pH = 4.4. The precipitated (S)-2,3-dihydro-1H-indole-2-carboxylic acid was isolated by filtration and washed with 2 x 10 ml_ H2O. Found after drying 2.24 g (13.7 mmol) (S)-2,3-dihydro-1H- indole-2-carboxylic acid. Yield 69percent, ee >99percent.
49.5% Example 2; (S)-2,3-dihydro-1H-indole-2-carboxylic acid: Conversion of (S)-2- bromophenylalanine with 1 molpercent CuCI in NMP at 800C; A flask was charged successively with 9.76 g (40.0 mmol) (S)-2- bromophenylalanine, 5.80 g (42.0 mmol) K2CO3, 40 mg (0.4 mmol) CuCI and 40 g NMP. The reactor was flushed with argon and then kept under a slow stream of argon. The reaction mixture was stirred and heated until 800C and kept at this temperature. Samples were taken regularly and analyzed by HPLC. After 3.5 h full conversion of (S)- 2-bromophenylalanine was found. The reaction mixture was cooled to 25°C and then 40 ml_ H2O and 50 mL aqueous EtOAc were added. The pH of this mixture was adjusted to 3.3 with 3.5 g 37percent aqueous HCI. The phases were separated. The H2O phase was extracted with 2 x 50 mL aqueous EtOAc. The combined organic layers were washed with 25 mL sat aqueous NaCI. Then the organic phase was concentrated. The residu was dissolved in 16 mL 5N HCI, followed by pH adjustment to 2.1 with 9.4 g 32percent aqueous NaOH. The precipitated (S)-2,3-dihydro-1H-indole-2- carboxylic acid was isolated by filtration and washed with 2 x 10 mL H2O. 3.24 g (19.8 mmol) (S)-2,3-dihydro-1 H-indole-2-carboxylic acid was found after drying. Yield 49.5percent, ee >99percent.
95.9%Chromat. With potassium carbonate; copper(l) chloride; In 1-methyl-pyrrolidin-2-one; at 100℃; for 4h;Product distribution / selectivity; Examplei; (S)-2,3-dihydro-1H-indole-2-carboxylic acid: Conversion of <strong>[42538-40-9](S)-2-bromophenylalanine</strong> with 2 molpercent CuCI in NMP at 1000C; A flask was charged successively with 366 mg (1.5 mmol) (S)-2- bromophenylalanine, 217 mg (1.6 mmol) K2CO3, 3.2 mg (0.03 mmol) CuCI and 3.2 g NMP. The reactor was flushed with argon and then kept under a slow stream of argon.The reaction mixture was stirred and heated until 1000C and kept at this temperature.Samples were taken regularly and analyzed by HPLC. After 4 hours, full conversion of<strong>[42538-40-9](S)-2-bromophenylalanine</strong> was found. The yield (measured in solution) of (S)-2,3- dihydro-1 H-indole-2-carboxylic acid was 95.9 percent, ee > 98.6percent.
81.1%Chromat. With potassium carbonate; copper(l) chloride; In water; at 95℃; for 2h;Product distribution / selectivity; Example 3; (S)-2,3-dihydro-1 H-indole-2-carboxylic acid: Conversion of (S)-2- bromophenylalanine with 2 molpercent CuCI in water at 95°C; A flask was charged successively with 366 mg (1.5 mmol) (S)-2- bromophenylalanine, 217 mg (1.6 mmol) K2CO3, 3 mg (0.03 mmol) CuCI and 3.4 g H2O. The reactor was flushed with argon and then kept under a slow stream of argon. The reaction mixture was stirred and heated until 95°C and kept at this temperature. Samples were taken regularly and analyzed by HPLC. After 2 hour full conversion of <strong>[42538-40-9](S)-2-bromophenylalanine</strong> was found. The reaction mixture was cooled to 25°C and analyzed by HPLC. The yield in solution of (S)-2,3-dihydro-1H-indole-2-carboxylic acid was 81.1 percent, ee > 99percent.
95.6%Chromat. With potassium carbonate; In water; at 95℃; for 22h;Product distribution / selectivity; Example 5; (S)-2,3-dihydro-1H-indole-2-carboxylic acid: Conversion of (S)-2- bromophenylalanine without CuCI in water at 95°C; A flask was charged successively with 366 mg (1.5 mmol) (S)-2- bromophenylalanine, 217 mg (1.6 mmmol) K2CO3 and 3 g H2O. The reactor was flushed with argon and then kept under a slow stream of argon. The reaction mixture was stirred and heated until 95°C and kept at this temperature. Samples were taken regularly and analyzed by HPLC. After 5h hour the conversion was approximately 37percent. After 22h full conversion of <strong>[42538-40-9](S)-2-bromophenylalanine</strong> was found. The reaction mixture was cooled to 25°C and analyzed by HPLC. The yield in solution of (S)-2,3-dihydro-1 H- indole-2-carboxylic acid was 95.6 percent, ee > 99percent.

  • 5
  • [ 7148-74-5 ]
  • [ 42538-40-9 ]
  • [ 882068-31-7 ]
YieldReaction ConditionsOperation in experiment
Introduce 28.8 g of <strong>[42538-40-9](S)-2-bromophenylalanine</strong>, 7.5 ml of water and 15 ml of toluene into a reactor; then bring the mixture to between 0 and 5° C. and add 25 ml of 5M sodium hydroxide solution and then a solution of 20.2 g of (2R)-2-bromopropionyl chloride in toluene, whilst keeping the temperature below 10° C. and maintaining the pH of the mixture at 10 by adding 5M sodium hydroxide solution. After stirring for a further 1 hour at 10° C., add concentrated hydrochloric acid to bring the pH of the mixture to 6. Separate off the toluene phase and then add concentrated hydrochloric acid to the aqueous phase to bring the pH to 2. The precipitate formed is then filtered off and dried to yield the title compound.
  • 9
  • [ 34973-13-2 ]
  • [ 42538-40-9 ]
  • [ 612548-09-1 ]
YieldReaction ConditionsOperation in experiment
Step A. Preparation of (2S)-3-(2-bromo-phenyl)-2-methoxycarbonylamino-propionic acid (or L-Moc-2-bromophenylalanine) 1.0 g <strong>[42538-40-9]L-2-bromophenylalanine</strong> (Peptech Corp.) is dissolved in 6 mL 1M K2CO3 followed by 0.77 g methoxycarbonyloxysuccinimide in 20 mL acetone. The resulting clear biphasic solution is stirred for 4 h, then concentrated to 10 mL. The resulting basic solution is extracted with ether and the aqueous phase rendered acidic with 6 M HCl. The oily precipitate is extracted with EtOAc (2*20 mL) and evaporated to yield 1.16 g of a clear oil which crystallizes upon standing. 1H NMR (CD3OD): delta 2.94-3.02 (m, 1H), 3.30-3.36 (m, 1H), 3.51 (s, 3H) 4.52 (t, J=7.6, 1H), 7.04 (t. J=6.8 1H), 7.20-7.26 (m, 2H), 7.52 (d, J=7.0, 2H).
  • 10
  • [ 7345-79-1 ]
  • [ 42538-40-9 ]
  • (S)-3-amino-3-(2-bromophenyl)propionic acid [ No CAS ]
  • 11
  • [ 7345-79-1 ]
  • [ 267225-27-4 ]
  • [ 42538-40-9 ]
  • (S)-3-amino-3-(2-bromophenyl)propionic acid [ No CAS ]
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