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[ CAS No. 161529-13-1 ] {[proInfo.proName]}

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Chemical Structure| 161529-13-1
Chemical Structure| 161529-13-1
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Product Details of [ 161529-13-1 ]

CAS No. :161529-13-1 MDL No. :MFCD00235913
Formula : C18H19NO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :GIZCEJUGNDJXMH-LBPRGKRZSA-N
M.W : 297.35 Pubchem ID :6924106
Synonyms :
Chemical Name :Fmoc-L-Alaninol

Calculated chemistry of [ 161529-13-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.28
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 84.56
TPSA : 58.56 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.86
Log Po/w (XLOGP3) : 2.81
Log Po/w (WLOGP) : 2.91
Log Po/w (MLOGP) : 2.41
Log Po/w (SILICOS-IT) : 2.98
Consensus Log Po/w : 2.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.46
Solubility : 0.103 mg/ml ; 0.000346 mol/l
Class : Soluble
Log S (Ali) : -3.7
Solubility : 0.0598 mg/ml ; 0.000201 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.36
Solubility : 0.00131 mg/ml ; 0.0000044 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.68

Safety of [ 161529-13-1 ]

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

Application In Synthesis of [ 161529-13-1 ]

* 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 [ 161529-13-1 ]

[ 161529-13-1 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 2749-11-3 ]
  • [ 82911-69-1 ]
  • [ 161529-13-1 ]
YieldReaction ConditionsOperation in experiment
89% With sodium hydrogencarbonate; sodium carbonate; In water; acetone; General procedure: Suitable N-protected amino alcohols (e.g. Fmoc and boc) can be obtained by reacting an amino alcohol with a desired protecting group precursor that protects the amine group with the desired protecting group Pgi . For example, N-Fmoc protected amino alcohols were prepared (in an Erlenmeyer flask) by suspending/dissolving Fmoc-O-Su in acetone (in a ratio of about 2.5-6 mL acetone per mmol of Fmoc-O-Su) with stirring. To this briskly stirring solution was added dropwise a solution of the amino alcohol (in a ratio of about 1 to 1 .2 eq. per mmol of Fmoc-O-Su) dissolved in acetone (in a ratio of about 0.4- 1 .2 mL acetone per mmol of the amino alcohol) and occasionally some water if the amino alcohol is not completely soluble in the acetone alone. When addition was complete, a solution containing NaHC03 and Na2C03 (in a ratio of about 1 to 1 .1 mmol NaHC03 and 0.5 to 0.55 mmol Na2C03 per mmol of Fmoc-O-Su) dissolved in deionized water (in a ratio of about 1 mL deionized water per 1 mL of acetone originally added to the Fmoc-O-Su) was added dropwise to the stirring reaction. After stirring and analysis by TLC (indicating complete reaction), a solution containing enough HCI (dissolved in about 0.3 mL water per 1 mL of acetone originally added to the Fmoc-O-Su) to completely neutralize the NaHC03 and Na2C03 was added dropwise over 30 minutes to one hour. The pH of the solution was then adjusted to approximately 4-5 (pH paper) by addition of 1 N HCI. The flask was then heated on a hot plate stirrer until the solid dissolved. The solution was then allowed to cool overnight and the product crystallized. The crystalline product was then collected by vacuum filtration. The product was then optionally recrystallized (usually by a mixture of acetonitrile and water) to the desired level of purity.
  • 2
  • [ 161529-13-1 ]
  • [ 161529-15-3 ]
  • 3
  • [ 7304-32-7 ]
  • [ 35661-60-0 ]
  • [ 131570-56-4 ]
  • [ 161529-13-1 ]
  • 13-amino-10-isobutyl-7-methyl-2-nitro-7,8,10,11,14,15-hexahydro-6<i>H</i>,13<i>H</i>-5-oxa-8,11,15-triaza-benzocyclotetradecene-9,12,16-trione [ No CAS ]
  • 4
  • [ 7304-32-7 ]
  • [ 71989-33-8 ]
  • [ 131570-56-4 ]
  • [ 161529-13-1 ]
  • 13-amino-10-hydroxymethyl-7-methyl-2-nitro-7,8,10,11,14,15-hexahydro-6<i>H</i>,13<i>H</i>-5-oxa-8,11,15-triaza-benzocyclotetradecene-9,12,16-trione [ No CAS ]
  • 5
  • [ 161529-13-1 ]
  • [ 146803-41-0 ]
YieldReaction ConditionsOperation in experiment
94.9% To a solution of oxalyl chloride (1.89 g, 15.0 mmol) in dry DCM (10 mL) at -65 C was added DMSO (1.2 g, 15.0 mmol) in dry DCM (10 mL) dropwise. After stirring for 30 min, N-Fmoc (5)-2-aminopropan-l-ol (3.0 g, 10.0 mmol) in dry DCM (20 mL) was added dropwise. After stirring for 2 hr, Et3N (3.0 g, 30 mmol) was added dropwise and the mixture was then warmed to room temperature gradually. The reaction mixture was treated with water, extracted with DCM (3 x 100 mL). The organic extract was washed with brine, and dried over anhydrous Na2S04. After filtration, the solvent was removed under reduced pressure to give the title compound (2.8 g, 94.9%).
94% With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione; In ethyl acetate;Reflux; (S)-N-Cbz-2-aminopropanol (10 g, 48 mmol) was refluxed with 2- iodoxybenzoic acid (P3C) (34 g, 120 mmol) in EtOAc (300 mL) for 2-4 hours. After completion of the reaction (monitored by TLC), the P3C was filtered through celite. The filtrate was concentrated to dryness under vacuum to give the product (9.5 g, 94%).
With Dess-Martin periodane; In dichloromethane;Cooling with ice; General procedure: To the N-protected amino alcohol was added wet (Ref. C-17) DCM (in a ratio of from about 3.3 to 5.7 ml. per mmol of N-protected amino alcohol (more wet DCM was needed to solubilize the N-protected methioninol derivatives). This solution was cooled in an ice bath for about 10-30 minutes before proceeding. To the stirring solution was then added about 1 .5 to 2.1 equivalents of Dess-Martin Periodinane (DMP - divided into 2-5 portions and added portionwise over 10-20 minutes). The reaction was monitored by TLC and additional DMP was added until essentially all of the starting N-protected amino alcohol was consumed. Additional wet DCM was also added several times during the reaction (See: Ref. C-18). Generally the reaction was done in 1 -2 hours. When deemed complete, the reaction mixture was poured into a briskly stirring (preferably cooled in an ice bath) mixture of diethyl ether and an aqueous solution of sodium thiosulfate and NaHC03 as described by Myers et al. The remainder of the workup was also carried out essentially as described by Myers et al. The product N- protected aldehyde was generally used the same day in the reductive amination (discussed below in Example 9) as isolated from the extraction, without any further purification.
  • 6
  • [ 35661-39-3 ]
  • [ 161529-13-1 ]
YieldReaction ConditionsOperation in experiment
88% General procedure: To a solution of carboxylic acid (10 mmol) in THF (10 mL), DIPEA (11 mmol, 1.42 mL) and 50% T3P in EtOAc (20 mmol, 6.36 mL) were added at 0 C and the solution was stirred for about 10 min. Then aqueous solution of NaBH4 (10 mmol, 388 mg in 0.3 mL of H2O) was added to the reaction mixture at the same temperature and the reaction was allowed to stir till the completion of the reaction as indicated by TLC. After the completion of the reaction, the solvent was evaporated and the crude alcohol was extracted into EtOAc and the organic phase was washed with 5% citric acid (10 mL × 2), 5% Na2CO3 (10 mL × 2), water, and brine solution. The product was isolated after the evaporation of solvent under reduced pressure and dried over anhydrous Na2SO4.
88% To an ice cold solution of Fmoc-Ala-OH (1 mmol) and DIPEA (1.2 mmol) in DMF (5 mL) at 0 C, COMU (1.1 mmol) was added. The reaction mixture was stirred for 20 min. Then, NaBH4 (1 mmol) in water was added to the reaction mixture and stirred at the same temperature for 5 min. The reaction mixture was taken into ethyl acetate (15 mL). The organic layer was successively washed with 10% HCl (2 * 10 mL), 10% aqueous sodium carbonate (3 * 10 mL) and brine (3 * 10 mL). Then the product was dried over anhydrous Na2SO4, and the solvent was evaporated under a reduced pressure. The residue was purified by column chromatography using ethyl acetate-hexane (30:70) as an eluent.
  • 9
  • C23H25NO6 [ No CAS ]
  • [ 161529-13-1 ]
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