4-(((Tert-butoxy)carbonyl)amino)butanoic acid

HCID 294894CAS 57294-38-9

기본 정보

표준 SMILES: CC(C)(C)OC(=O)NCCCC(=O)O
InChIKey: HIDJWBGOQFTDLU-UHFFFAOYSA-N
분자식: C9H17NO4
평균 분자량: 203.24 g/mol
단동위원소 질량: 203.11575802

이름 및 식별자

우선 이름: 4-(((Tert-butoxy)carbonyl)amino)butanoic acid
IUPAC: 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
영어명: Boc-gamma-Abu-OH
분자식: C9H17NO4
분자량: 203.24

이름 및 동의어

4-{[(tert-butoxy)carbonyl]amino}butanoic acid4-(((Tert-butoxy)carbonyl)amino)butanoic acid4-[[(tert-butoxy)carbonyl]amino]butanoic acidRefChem:508731628-652-757294-38-9Boc-GABA-OHboc-gamma-abu-ohn-boc-gamma-aminobutyric acid4-[(tert-Butoxycarbonyl)amino]butanoic acid4-(Boc-amino)butyric acid4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

이름 더 보기

BOC-GABAFMoc-Arg(No2)BOC-4-ABU-OHN-Boc-γ-aMinobutyric acid4-(Boc-amino)butyric acid, Boc-GABAN-Boc-gBoc-γ-OHBoc-4-Abu

4-((tert-butoxycarbonyl)amino)butanoic acid4-(tert-butoxycarbonylamino)butanoic acidMFCD000373134-(tert-Butyloxycarbonylamino)butanoic acid4-tert-Butoxycarbonylaminobutyric acidN-Boc-4-aminobutyric acid4-(tert-Butoxycarbonylamino)butyric acidbutanoic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-

데이터베이스 식별자

CAS: 57294-38-9
PubChem CID: 294894
DTXSID: DTXSID50304045
EC Number: 628-652-7
Nikkaji: J277.247G

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 75.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 6
무거운 원자 수: 14
형식 전하: 0
복잡도: 207

물리화학적 성질

녹는점: 55 · 55-59 °C
끓는 점: 78 · 78-82 °C0.2 mm Hg(lit.)
밀도: 1.1886 · 1.1886 (rough estimate)
굴절률: 1.4315 · 1.4315 (estimate)
인화점: 230 °F · >230 °F
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: 가루
산도 계수 (pKa): 4.7 · 4.70±0.10(Predicted)
색상: 흰색에서 황백색까지
BRN: 1869578 · 1869578
주요 응용: 펩타이드 합성
InChI: InChI=1S/C9H17NO4/c1-9(2,3)14-8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12)
InChIKey: HIDJWBGOQFTDLU-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCNC(OC(C)(C)C)=O

화학적 성질

White crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 86.4% (38 of 44) of all reports.

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 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.