2-(Benzylamino)acetic acid

HCID 86965

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Substructure search Find similar structures

Basic information

CAS: 17136-36-6
Standard SMILES: O=C(O)CNCc1ccccc1
InChIKey: KGSVNOLLROCJQM-UHFFFAOYSA-N
Molecular formula: C9H11NO2
Average molar mass: 165.19 g/mol
Monoisotopic mass: 165.07897859

Names & identifiers

Preferred name: 2-(Benzylamino)acetic acid
IUPAC: 2-(benzylamino)acetic acid
English name: N-Benzylglycine
Molecular formula: C9H11NO2
Molecular weight: 165.19

Names & synonyms

2-(benzylamino)acetic acid17136-36-6Glycine, N-(phenylmethyl)-N-(Phenylmethyl)glycinebenzylglycineMFCD001907722-(Benzamidooxy)acetic acidDPA13KZ0SR2-(benzylazaniumyl)acetateN-benzyl glycineNSC-1668402-[benzylamino]acetic acid

Show more names

N-BZL-GLY-OHBZL-GLY-OH HCLBZL-GLYCINE-HCLN-BenzylglycineBenzyl Glycine HClN-Benzylglycine 98%TIMTEC-BB SBB003529

N-Benzylglycinbenzyl glycineN -benzylglycineEINECS 241-194-9UNII-DPA13KZ0SR2-(benzylamino)aceticacid(Benzylamino)acetic acid #2-(benzylamino)-acetic acid

Database identifiers

CAS: 17136-36-6
PubChem CID: 86965
DTXSID: DTXSID10169071
ChEMBL: CHEMBL453029
UNII: DPA13KZ0SR
EC Number: 241-194-9
Nikkaji: J24.965C

Properties

Computed structural properties

XLogP: -1.4
Topological polar surface area: 49.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 141

Physicochemical properties

Melting point: 232 °C · 232 °C (dec.)(lit.)
Boiling point: 308.9 · 308.9±25.0 °C(Predicted)
Density: 1.161 · 1.161±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
form: Powder
pka: 2.29 · 2.29±0.10(Predicted)
color: White to off-white
BRN: 2209788 · 2209788
InChI: InChI=1S/C9H11NO2/c11-9(12)7-10-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12)
InChIKey: KGSVNOLLROCJQM-UHFFFAOYSA-N
SMILES: C(O)(=O)CNCC1=CC=CC=C1
CAS DataBase Reference: 17136 · 17136-36-6(CAS DataBase Reference)
FDA UNII: 13 KZ0SR · DPA13KZ0SR
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26
WGK Germany: 3 · 3
HS Code: 2922498590 · 2922498590

Safety & regulation

GHS classification

GHS ClassificationNot Classified；Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesNot Classified

Safety data

wgk: 3
hs_code: 2922498590
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280

Chemistry & industry

Applications · 1 item

UsesN-Benzylglycine is used as a replacement for aromatic amino acid residues in polypeptide analogues. This is done in order to determine the agonist or antagonist pharmacological properties of the analogue with respect to that specific amino acid. N-Benzylglycine is also used as a starting material to synthesize diazoketones.