4-아미노-부티리카시메틸에스테르

Methyl 4-aminobutanoate

HCID 18614CAS 3251-07-8

기본 정보

표준 SMILES: COC(=O)CCCN
InChIKey: KVQGGLZHHFGHPU-UHFFFAOYSA-N
분자식: C5H11NO2
평균 분자량: 117.15 g/mol
단동위원소 질량: 117.07897859

개요

Methyl 4-aminobutanoate is a methyl ester resulting from the formal condensation of gamma-aminobutyric acid with methanol. It is a methyl ester, an amino-acid ester and a primary amino compound. It is functionally related to a gamma-aminobutyric acid.

이름 및 식별자

우선 이름: Methyl 4-aminobutanoate
IUPAC: methyl 4-aminobutanoate
현지명: 4-아미노-부티리카시메틸에스테르
영어명: 4-amino-butyricacimethylester
분자식: C5H11NO2
분자량: 117.15

이름 및 동의어

Methyl 4-aminobutanoate3251-07-8Methyl 4-aminobutyrateGABA methyl esterMethyl gamma-aminobutyrate4-Aminobutyric acid methyl esterCHEBI:42955DTXSID10954242methyl GABAgamma-aminobutyric acid methyl esterRefChem:157588DTXCID101382268

이름 더 보기

4-아미노-부티리카시메틸에스테르MeGABAGABA-OMegabamethylestermethyl4-aminobutyrate4-amino-butyricacimethylester4-aminobutyricacidmethylester4-amino-butanoicacimethylesterLenvatinib Mesilate Impurity 1γ-Aminobutyric acid methyl ester

H-GABA-OMe.HClButanoic acid, 4-amino-, methyl esterBRN 0635882BUTYRIC ACID, 4-AMINO-, METHYL ESTERMFCD00233491Bradykinin, met-ile-ser-Methyl4-aminobutanoateH--Abu-OMe.HCl

데이터베이스 식별자

CAS: 3251-07-8
PubChem CID: 18614
DTXSID: DTXSID10954242
ChEBI: CHEBI:42955
Nikkaji: J65.856A

물성

구조 계산 물성

XLogP: -0.2
극성 표면적: 52.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 8
형식 전하: 0
복잡도: 72.8

실험 및 물리화학적 성질

Collision Cross Section · 2건

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

124.7 Å² [M+H]+

물리화학적 성질

녹는점: 73 · 73-75 °C
끓는 점: 218.95 °C · 218.95°C (rough estimate)
밀도: 1.1274 · 1.1274 (rough estimate)
굴절률: 1.4206 · 1.4206 (estimate)
저장 조건: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
산도 계수 (pKa): 1 · pK1: 9.838(+1) (25°C,μ= 0.10)