D-Alanine

HCID 71080CAS 338-69-2

기본 정보

표준 SMILES: C[C@@H](N)C(=O)O
InChIKey: QNAYBMKLOCPYGJ-UWTATZPHSA-N
분자식: C3H7NO2
평균 분자량: 89.09 g/mol
단동위원소 질량: 89.04767846

개요

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.

이름 및 식별자

우선 이름: D-Alanine
IUPAC: (2R)-2-aminopropanoic acid

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: -3
극성 표면적: 63.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 6
형식 전하: 0
복잡도: 61.8

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

LogP-2.912

Solubility165.0 mg/mL

Melting Point292 °C

Physical DescriptionSolid

안전 및 규제

GHS 분류

GHS Classification · 5건

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.