D-Alanine

HCID 71080CAS 338-69-2

基本情報

標準SMILES: C[C@@H](N)C(=O)O
InChIKey: QNAYBMKLOCPYGJ-UWTATZPHSA-N
分子式: C3H7NO2
平均分子量: 89.09 g/mol
単同位体質量: 89.04767846

概要

D-alanine is the D-enantiomer of alanine. It has a role as an Escherichia coli metabolite, a human metabolite and an EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor. It is an alanine and a D-alpha-amino acid. It is a conjugate base of a D-alaninium. It is a conjugate acid of a D-alaninate. It is an enantiomer of a L-alanine. It is a tautomer of a D-alanine zwitterion.

名称と識別子

優先名称: D-Alanine
IUPAC: (2R)-2-aminopropanoic acid

名称と別名

D-alanine338-69-2(2R)-2-aminopropanoic acidD-2-Aminopropionic acidD-AlaD-alpha-AlanineAlanine, D-Alanine D-form(R)-2-Aminopropionic acidD-(-)-AlanineD-alpha-AminopropionsaeureD-Alanin

名称をさらに表示

(R)-2-AminopropionsaeureD-alpha-aminopropionic acidD-.alpha.-AlanineDTXSID3045649UNII-E3UDS4613UD(-)-alpha-AlanineD(-)-.alpha.-AlanineEINECS 206-418-1

データベース識別子

CAS: 338-69-2
PubChem CID: 71080
DTXSID: DTXSID3045649
ChEMBL: CHEMBL66693
ChEBI: CHEBI:15570
UNII: E3UDS4613U
EC Number: 206-418-1
Nikkaji: J9.190A

物性

構造計算による物性

XLogP: -3
極性表面積: 63.3 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 6
形式電荷: 0
複雑度: 61.8

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

LogP-2.912

Solubility165.0 mg/mL

Melting Point292 °C

Physical DescriptionSolid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 66.7% (4 of 6) of all reports.

Warning

H315 (33.3%): 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 6 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.