CAS 2462-32-0 phenylalanine O-benzyl ester (HCID 102533)

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Basic information

CAS: 2462-32-0
Standard SMILES: NC(Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: FPRSPUHXEPWUBZ-UHFFFAOYSA-N
Molecular formula: C16H17NO2
Average molar mass: 255.31 g/mol
Monoisotopic mass: 255.12592878

Overview

RN given refers to cpd without isomeric designation

Names & identifiers

Preferred name: phenylalanine O-benzyl ester
IUPAC: benzyl 2-amino-3-phenylpropanoate
English name: L-Phenylalanine benzyl ester hydrochloride
Molecular formula: C16H18ClNO2
Molecular weight: 291.77

Names & synonyms

Phenylalanine O-benzyl esterDTXSID70275980RefChem:566647DTXCID50227341Benzyl 3-phenyl-L-alaninate HClEINECS 219-558-3NSC 522226AI3-52613L-Phenylalanine, phenylmethyl ester, hydrochloridebenzyl 2-amino-3-phenylpropanoatebenzyl L-phenylalaninateBenzyl 3-phenyl-L-alaninate hydrochloride

Show more names

L-Phenylalanine Benzyl Ester HClPHE-OBZL HCLH-PHE-OBZL HCLH-PHE-OBZL.HCINsc522226anine BenzyLH-PHE-OBZL·HCLH-L-Phe-OBzl*HClPHENYLALANINE-OBZL HCLH-Phe-OBzl hydrochloride

EINECS 213-511-0SCHEMBL73707DL-Phenylalanine benzyl esterSCHEMBL2860871L-Phenylalanine phenylmethyl esterDTXSID801366364AKOS009159433LS-14487

Database identifiers

CAS: 2462-32-0、25282-53-5、962-39-0

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 19
Formal charge: 0
Complexity: 268

Physicochemical properties

Melting point: 197 · 197-200 °C
alpha: -13 · -13 º (c=1% in 80% acetic acid)
refractive index: -12 ° · -12 ° (C=1, 80% acetic acid)
storage temp.: Inert atmosphere,Room Temperature
Water Solubility: Soluble in water
solubility: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
form: Crystalline Powder
color: White to off-white
optical activity: 20 · [α]20/D 13±1°, c = 1% in acetic acid: water (4:1)
BRN: 3919200 · 3919200
Major Application: peptide synthesis
InChI: InChI=1/C16H17NO2.ClH/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;/h1-10,15H,11-12,17H2;1H/t15-;/s3
InChIKey: CEXFHIYDTRNBJD-AVAJOTNLNA-N
SMILES: C1(=CC=CC=C1)C[C@H](N)C(=O)OCC1C=CC=CC=1.Cl |&1:7,r|

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 100% (3 of 3) of all reports.

Not Classified

Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesNot Classified

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29224999
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Chemistry & industry

Applications

UsesL-Phenylalanine Benzyl Ester Hydrochloride is a commonly used reactant for the synthesis of L-isoserine derivatives as aminopeptidase N inhibitors and PF-04449913 as a potent and orally bioavailable inhibitor of smoothened.