N-Acetyl-beta-alanine

HCID 76406

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Basic information

CAS: 3025-95-4
Standard SMILES: CC(=O)NCCC(=O)O
InChIKey: LJLLAWRMBZNPMO-UHFFFAOYSA-N
Molecular formula: C5H9NO3
Average molar mass: 131.13 g/mol
Monoisotopic mass: 131.05824315

Overview

N-acetyl-beta-alanine is the N-acetyl derivative of beta-alanine. It is a N-acetyl-amino acid and a beta-alanine derivative. It is a conjugate acid of a N-acetyl-beta-alaninate.

Names & identifiers

Preferred name: N-Acetyl-beta-alanine
IUPAC: 3-acetamidopropanoic acid
English name: Ac-beta-Ala-OH
Molecular formula: C5H9NO3
Molecular weight: 131.13

Names & synonyms

N-Acetyl-beta-alanine3025-95-43-acetamidopropanoic acidacetyl-beta-alanineNWH65K85HPDTXSID90184343NSC-32039CHEBI:16682RefChem:1091512DTXCID00106834221-185-6N-Acetyl-b-alanine

Show more names

Ac-β-Ala-OHNSC 32039Ac-Bata-AlaAcetyl-β-alanineAC-GLY(C*CH2 )-OH

Ac-beta-Ala-OH3-(acetylamino)propanoic acidbeta-Alanine, N-acetyl-MFCD00037296Acetyl-b-alanineAc-ss-Ala-OHAc-|A-Ala-OH. AC-beta-ALA-OH

Database identifiers

CAS: 3025-95-4
PubChem CID: 76406
DTXSID: DTXSID90184343
ChEBI: CHEBI:16682
UNII: NWH65K85HP
EC Number: 221-185-6
Nikkaji: J135.888J

Properties

Computed structural properties

XLogP: -1
Topological polar surface area: 66.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 9
Formal charge: 0
Complexity: 121

Physicochemical properties

Melting point: 105 · 105-106℃
Boiling point: 392 · 392.0±25.0 °C(Predicted)
Density: 1.174 · 1.174
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO, Methanol, Water
form: Solid
pka: 1 · pK1: 4.445 (25°C)
color: White
CAS DataBase Reference: 3025 · 3025-95-4(CAS DataBase Reference)
FDA UNII: 65 K85HP · NWH65K85HP
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
HS Code: 2924.19 · 2924.19.8000
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.