N-((1,1-dimethylethoxy)carbonyl)-beta-alanine

HCID 76809CAS 3303-84-2

기본 정보

표준 SMILES: CC(C)(C)OC(=O)NCCC(=O)O
InChIKey: WCFJUSRQHZPVKY-UHFFFAOYSA-N
분자식: C8H15NO4
평균 분자량: 189.21 g/mol
단동위원소 질량: 189.10010796

이름 및 식별자

우선 이름: N-((1,1-dimethylethoxy)carbonyl)-beta-alanine
IUPAC: 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
영어명: Boc-beta-alanine
분자식: C8H15NO4
분자량: 189.21

이름 및 동의어

3303-84-2Boc-beta-alanineN-((1,1-Dimethylethoxy)carbonyl)-beta-alanineEINECS 221-979-2N-[(1,1-DIMETHYLETHOXY)CARBONYL]-BETA-ALANINEDTXSID60186697RefChem:822726DTXCID00109188221-979-2Boc-beta-Ala-OHBoc-|A-Ala-OHN-Boc-beta-alanine

이름 더 보기

Boc-β-Ala-OHBOC-β-AlanineBoc-β-AlaBOC-BETA-ALABOC-B-ALANINEN-Boc-β-alanine

3-((TERT-BUTOXYCARBONYL)AMINO)PROPANOIC ACIDN-(tert-butoxycarbonyl)-beta-alanineBoc-b-Ala-OH3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acidMFCD000372913-tert-Butoxycarbonylaminopropionic acid3-(tert-butoxycarbonylamino)propanoic acidBoc-beta -Ala-OH

데이터베이스 식별자

CAS: 3303-84-2
PubChem CID: 76809
DTXSID: DTXSID60186697
UNII: VG66T9P4K2
EC Number: 221-979-2
Nikkaji: J262.403F

물성

구조 계산 물성

XLogP: 0.4
극성 표면적: 75.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 13
형식 전하: 0
복잡도: 195

물리화학적 성질

녹는점: 76 · 76-78 °C
끓는 점: 333.9 · 333.9±25.0 °C(Predicted)
밀도: 1.129 · 1.129±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 결정성 분말
산도 계수 (pKa): 4.46 · 4.46±0.10(Predicted)
색상: 흰색에서 황백색까지
BRN: 1909986 · 1909986
주요 응용: 펩타이드 합성
InChI: InChI=1S/C8H15NO4/c1-8(2,3)13-7(12)9-5-4-6(10)11/h4-5H2,1-3H3,(H,9,12)(H,10,11)
InChIKey: WCFJUSRQHZPVKY-UHFFFAOYSA-N
SMILES: C(=O)(NCCC(=O)O)OC(C)(C)C

화학적 성질

White solid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 58.3% (7 of 12) of all reports.

Danger

H314 (16.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 12 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.