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[ CAS No. 698-19-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 698-19-1
Chemical Structure| 698-19-1
Structure of 698-19-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 698-19-1 ]

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Product Details of [ 698-19-1 ]

CAS No. :698-19-1 MDL No. :MFCD05262953
Formula : C8H10BrN Boiling Point : No data available
Linear Structure Formula :- InChI Key :TUADRPBKJHMHDH-UHFFFAOYSA-N
M.W : 200.08 Pubchem ID :522360
Synonyms :

Calculated chemistry of [ 698-19-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.72
TPSA : 12.03 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 2.02
Log Po/w (MLOGP) : 2.61
Log Po/w (SILICOS-IT) : 2.51
Consensus Log Po/w : 2.27

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.64
Solubility : 0.458 mg/ml ; 0.00229 mol/l
Class : Soluble
Log S (Ali) : -1.86
Solubility : 2.77 mg/ml ; 0.0139 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.1
Solubility : 0.016 mg/ml ; 0.0000798 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 698-19-1 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H302-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 698-19-1 ]

* 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 [ 698-19-1 ]

[ 698-19-1 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 10241-97-1 ]
  • [ 698-19-1 ]
  • [ 1263788-01-7 ]
  • 2
  • [ 10241-97-1 ]
  • [ 698-19-1 ]
  • [ 1263788-26-6 ]
  • 3
  • [ 24424-99-5 ]
  • [ 698-19-1 ]
  • [ 954238-61-0 ]
YieldReaction ConditionsOperation in experiment
95% In tetrahydrofuran; at 20℃; for 16h; Preparation of ferf-butyl 2-bromobenzyl(methyl)carbamate (59). 58 59 A solution of compound 58 (2.0 g, 10.0 mmol) and Boc20 (2.29 g, 10.5 mmol) in THF (40 mL) was stirred at RT for 16 hours. The mixture was then concentrated in vacuo. The crude product was purified by flash column chromatography over silica gel, which was eluted with 10% EtOAc in heptanes, and yielded compound 59 as a colorless oil (2.8 g, 95% yield). 1H NMR (400 MHz, CDCI3) δ 7.54 (d, 1 H), 7.30 (t, 1 H), 7.13 (m, 2 H), 4.53 (br d, 2 H), 2.87 (br s, 3 H), 1.46 (br d, 9 H).
76.9% In tetrahydrofuran; at 25℃; for 1h; [0178] Step A: To a mixture of N-(2-bromophenyl)-N-methylmethanamine (6.50 g, 32.5 mmol, 1 eq .) in THF (R.0 mL) was added B0C2O (R80 g, 35.7 mmol, 8.21 mL, 1,10 eq.) dropwise at 25 C, and the mixture was stirred at 25 C for 1 hour. The reaction mixture was directly concentrated in vacuo to give a residue. The residue was purified by column chromatography (S1O2, petroleum ether/ethyl acetate = 20/1 to 10/1) to give tert-butyl (2-bromobenzyl)(methyl)carbamate (R50 g, 25.0 mmol, 76.9% yield) as a colorless oil. [0179] NMR (400 MHz, CDCb) d 7.55 (br d , J= 8.0 Hz, 1H), 7.34 -7.28 (m, 1H), 7.22-7.08 (m, 2H), 4.61-4.42 (m, 2H), 2.94 -2.78 (m, 3H), 1.60 -1.33 (m, 9H).
76.9% In tetrahydrofuran; at 25℃; for 1h; To a mixture of l-(2-bromophenyl)-N-methylmethanamine (6.50 g, 32.5 mmol, 1 eq.) in THF (70.0 mL) was added B0C2O (7.80 g, 35.7 mmol, 8.21 mL, 1.10 eq.) dropwise at 25 C, and the mixture was stirred at 25 C for 1 hour. The reaction mixture was directly concentrated in vacuo to give a residue. The residue was purified by column chromatography (SiO2, petroleum ether/ethyl acetate = 20/1 to 10/1) to give tert- butyl (2- bromobenzyl)(methyl)carbamate (7.50 g, 25.0 mmol, 76.9% yield) as a colorless oil. (0179) [0165] 1H NMR (400 MHz, CDCb) d 7.55 (br d, J= 8.0 Hz, 1H), 7.34 - 7.28 (m, 1H), 7.22 - (0180) 7.08 (m, 2H), 4.61 - 4.42 (m, 2H), 2.94 - 2.78 (m, 3H), 1.60 - 1.33 (m, 9H).
76.9% In tetrahydrofuran; at 25℃; for 1h; To a mixture of 1-(2-bromophenyl)-N-methylmethanamine (6.50 g, 32.5 mmol, 1 eq.) in THF (70.0 mL) was added Boc2O (7.80 g, 35.7 mmol, 8.21 mL, 1.10 eq.) dropwise at 25 C, and the mixture was stirred at 25 C for 1 hour. The reaction mixture was directly concentrated in vacuo to give a residue. The residue was purified by column chromatography (SiO2, petroleum ether/ethyl acetate = 20/1 to 10/1) to give tert-butyl (2-bromobenzyl)(methyl)carbamate (7.50 g, 25.0 mmol, 76.9% yield) as a colorless oil. 1H NMR (400 MHz, CDCl3) δ 7.55 (br d, J = 8.0 Hz, 1H), 7.34 - 7.28 (m, 1H), 7.22 -7.08 (m, 2H), 4.61 - 4.42 (m, 2H), 2.94 - 2.78 (m, 3H), 1.60 - 1.33 (m, 9H).
76.9% In tetrahydrofuran; at 25℃; for 1h; To a mixture of 1-(2-bromophenyl)-N-methylmethanamine (6.50 g, 32.5 mmol, 1 eq.) in THF (70.0 mL) was added Boc2O (7.80 g, 35.7 mmol, 8.21 mL, 1.10 eq.) dropwise at 25 C, and the mixture was stirred at 25 C for 1 hour. The reaction mixture was directly concentrated in vacuo to give a residue. The residue was purified by column chromatography (SiO2, petroleum ether/ethyl acetate = 20/1 to 10/1) to give tert-butyl (2-bromobenzyl)(methyl)carbamate (7.50 g, 25.0 mmol, 76.9% yield) as a colorless oil. 1H NMR (400 MHz, CDCl3) δ 7.55 (br d, J = 8.0 Hz, 1H), 7.34 - 7.28 (m, 1H), 7.22 -7.08 (m, 2H), 4.61 - 4.42 (m, 2H), 2.94 - 2.78 (m, 3H), 1.60 - 1.33 (m, 9H).

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