Phenylalanine amide

HCID 445694CAS 5241-58-7

Substructure search Find similar structures

Basic information

Standard SMILES: NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: OBSIQMZKFXFYLV-QMMMGPOBSA-N
Molecular formula: C9H12N2O
Average molar mass: 164.2 g/mol
Monoisotopic mass: 164.094963

Overview

L-phenylalanine amide is an amino acid amide derived from L-phenylalanine. It is an amino acid amide and a phenylalanine derivative.

Names & identifiers

Preferred name: Phenylalanine amide
IUPAC: (2S)-2-amino-3-phenylpropanamide
English name: H-Phe-NH2
Molecular formula: C9H12N2O
Molecular weight: 164.2

Names & synonyms

Phenylalanine amideL-Phenylalaninamide(S)-2-amino-3-phenylpropanamidephenylalanylamideL-Phenylalanine amidephenylalaninamide(2S)-2-amino-3-phenylpropanamideL-Phe-NH2Phe-NH2Phenh2PV9T9B2S11Benzenepropanamide, alpha-amino-, (S)-

Show more names

2-Amino-3-phenylpropanamide(S)-2-Amino-3-phenylpropionyl amideH-Phe-NhH-Phe-NH2

Benzenepropanamide, alpha-amino-, (alphaS)-CHEBI:21371DTXSID601316232BENZENEPROPANAMIDE, .ALPHA.-AMINO-, (S)-BENZENEPROPANAMIDE, .ALPHA.-AMINO-, (.ALPHA.S)-(S)-alpha-AminobenzenepropanamideDTXSID70901095RefChem:861700

Database identifiers

CAS: 5241-58-7
PubChem CID: 445694
DTXSID: DTXSID601316232
ChEMBL: CHEMBL350320
ChEBI: CHEBI:21371
UNII: PV9T9B2S11
EC Number: 875-163-1
Nikkaji: J505.787F

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 69.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 153

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

Physicochemical properties

Melting point: 93 · 93-95°C
Boiling point: 356.9 · 356.9±35.0 °C(Predicted)
Density: 1.143 · 1.143±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
solubility: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
pka: 15.85 · 15.85±0.50(Predicted)
form: Powder
color: White
optical activity: Consistent with structure
BRN: 6270941 · 6270941
Major Application: detection
InChI: 1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1
InChIKey: OBSIQMZKFXFYLV-QMMMGPOBSA-N
SMILES: N[C@@H](Cc1ccccc1)C(N)=O
CAS DataBase Reference: 5241 · 5241-58-7(CAS DataBase Reference)
FDA UNII: 9 T9B2S11 · PV9T9B2S11
UNSPSC Code: 12352200 · 12352200
NACRES: 26 · NA.26
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H302-H319-H335
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
PPE: 95 · Eyeshields, Gloves, type N95 (US)
WGK Germany: 3 · 3
HazardClass: IRRITANT
Storage Class: 13 · 13 - Non Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Storage Class: 13 - Non Combustible Solids
Hazard statements: H315-H302-H319-H335
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501