Beta-Aminobutyric Acid

HCID 10932

기본 정보

CAS: 2835-82-7
표준 SMILES: CC(N)CC(=O)O
InChIKey: OQEBBZSWEGYTPG-UHFFFAOYSA-N
분자식: C4H9NO2
평균 분자량: 103.12 g/mol
단동위원소 질량: 103.06332853

개요

3-aminobutanoic acid is a beta-amino acid that is butyric acid which is substituted by an amino group at position 3. It has a role as a metabolite. It is a monocarboxylic acid and a beta-amino acid. It is functionally related to a butyric acid. It is a conjugate acid of a 3-aminobutyrate. It is a tautomer of a 3-aminobutanoic acid zwitterion.

이름 및 식별자

우선 이름: Beta-Aminobutyric Acid
IUPAC: 3-aminobutanoic acid
영어명: DL-3-Aminobutyric acid
분자식: C4H9NO2
분자량: 103.12

이름 및 동의어

3-Aminobutanoic acid541-48-03-Aminobutyric acidbeta-Aminobutyric acidButanoic acid, 3-amino-3-methyl-beta-alanineNSC-773804282SA5CTSDTXSID4040975CHEBI:37081BABA cpdRefChem:567257

이름 더 보기

DL-BABAH-DL-ABU(3)-OHH-DL-BETA-ABU-OHH-DL-ABU(BETA)-OH3-Methyl-b-alanine3-AMINOBUTYLIC ACIDRARECHEM AK HD C012DL-beta-homo-alanine

DTXCID2020975208-783-2220-617-0DL-3-Aminobutyric acid2835-82-7DL-3-AMINO-N-BUTYRIC ACIDDL-3-aminobutanoic acidBABA

데이터베이스 식별자

CAS: 2835-82-7、541-48-0
PubChem CID: 10932
DTXSID: DTXSID4040975
ChEMBL: CHEMBL1995111
ChEBI: CHEBI:37081
UNII: 4282SA5CTS
EC Number: 208-783-2、220-617-0
Nikkaji: J2.640I

물성

구조 계산 물성

XLogP: -3.1
극성 표면적: 63.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 7
형식 전하: 0
복잡도: 72.1

실험 및 물리화학적 성질

Solubility1000 mg/mL at 25 °C

Melting Point193.0 °C

Physical DescriptionSolid

물리화학적 성질

녹는점: 189 °C · 189 °C (dec.)(lit.)
밀도: 1.23 · 1.2300 (estimate)
굴절률: 1.465 · 1.4650 (estimate)
용해도: 쉽게 용해됨
산도 계수 (pKa): 2 · pK2: 10.14(0) (25°C)
수용성: 녹는
InChI: InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)
InChIKey: OQEBBZSWEGYTPG-UHFFFAOYSA-N
SMILES: C(N)(C)CC(=O)O
EPA: 3 · Butanoic acid, 3-amino-(2835-82-7)

안전 및 규제

GHS 분류

GHS Classification · 4건

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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationButanoic acid, 3-amino-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
rtecs: EK7713333
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-24/25-22-36

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

General Manufacturing InformationButanoic acid, 3-amino-: INACTIVE

상·하류 제품 정보

상류 원료

RARECHEM AL CC 0210 Butanoic acid, 3-(formylamino)-Butanoic acid, 3-[(1-phenylethyl)amino]-2,3-dihydro-2-methyl-4(1H)-Pyridinone 5,6-DIHYDRO-6-METHYLURACIL 이소크로톤산 Butanoic acid, 3-[(phenylmethyl)amino]-Z-3-AMINOBUTYRIC ACID 1-아미노 피롤리딘 크로톤산 크로톤산

하류 제품

(+/-)-4-메틸-2-아제티디논

공급사97 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

上海康朗生物科技有限公司021-61998208 18217752821 · [email protected]

合肥曼奇诺生物医药技术有限公司19719236623 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

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