4-Acetamidobutyric acid

HCID 18189CAS 3025-96-5

기본 정보

표준 SMILES: CC(=O)NCCCC(=O)O
InChIKey: UZTFMUBKZQVKLK-UHFFFAOYSA-N
분자식: C6H11NO3
평균 분자량: 145.16 g/mol
단동위원소 질량: 145.07389321

개요

4-acetamidobutanoic acid is an N-acyl-gamma-aminobutyric acid resulting from the monoacetylation of the nitrogen of GABA. It has a role as a metabolite. It is a N-acyl-gamma-aminobutyric acid and a member of acetamides. It is a conjugate acid of a 4-acetamidobutanoate.

이름 및 식별자

우선 이름: 4-Acetamidobutyric acid
IUPAC: 4-acetamidobutanoic acid
영어명: 4-ACETAMIDOBUTYRIC ACID
분자식: C6H11NO3
분자량: 145.16

이름 및 동의어

4-Acetamidobutyric acid4-acetamidobutanoic acid3025-96-54-(Acetylamino)butanoic acidN-Acetyl-4-aminobutyric acidButanoic acid, 4-(acetylamino)-N-Acetyl-4-aminobutanoic acidBUTYRIC ACID, 4-ACETAMIDO-N-acetyl GABAgamma-Acetylaminobutyric acidN-Acetyl-.gamma.-aminobutyric acidDF 469

이름 더 보기

4-acetamidobutanoatedf469AC-GABA-OHAc-γ-Abu-OHAc-g-Abu-OHAKOS 237-135

NSC 274234-acetylaminobutyric acid3A70KD310LN4-Acetylaminobutanoic acidEINECS 221-186-1BRN 1762288NSC-27423CHEBI:17645

데이터베이스 식별자

CAS: 3025-96-5
PubChem CID: 18189
DTXSID: DTXSID50184344
ChEBI: CHEBI:17645
UNII: 3A70KD310L
EC Number: 221-186-1
Nikkaji: J35.110E

물성

구조 계산 물성

XLogP: -0.6
극성 표면적: 66.4 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 10
형식 전하: 0
복잡도: 133

실험 및 물리화학적 성질

Physical DescriptionSolid

Collision Cross Section · 3건

130.8 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

134.65 Å² [M-H]- [CCS Type: DT; Method: stepped-field]

135.7 Å² [M+Na]+

물리화학적 성질

녹는점: 128 · 128-131 °C
끓는 점: 264.26 °C · 264.26°C (rough estimate)
밀도: 1.2511 · 1.2511 (rough estimate)
굴절률: 1.4772 · 1.4772 (estimate)
저장 조건: 2 · 2-8°C
용해도: 20 mg/ml; · DMF: 20 mg/ml; DMSO: 20 mg/ml; Ethanol: 1 mg/ml; PBS (pH 7.2): 10 mg/ml
물리적 상태: 고체
산도 계수 (pKa): 4.65 · 4.65±0.10(Predicted)
색상: White to off-white
수용성: 물에 용해됩니다(19.9mg/ml).
BRN: 1762288 · 1762288

화학적 성질

LIGHT YELLOW TO BEIGE CRYSTALLINE POWDER

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (13.6%): 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (13.6%)

안전 데이터

rtecs: ES5610000
독성: LD50 ivn-mus: 425 mg/kg AIPTAK 145,233,63
HS 번호: 29241900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26

화학 및 산업

약리 정보

Tissue LocationsPlacenta

Cellular LocationsExtracellular

공급사50 곳

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

上海炎泽化工有限公司15345144255 19975051755 · [email protected]

Sichuan Biosynce Pharmatech Co., Ltd.[email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

추가 설명

정의ChEBI: An N-acylamino acid resulting from the monoacetylation of the nitrogen of GABA.

연결된 노트

불러오는 중…