3-(((tert-Butoxycarbonyl)amino)methyl)benzoic acid

HCID 2755929

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 117445-22-4
표준 SMILES: CC(C)(C)OC(=O)NCc1cccc(C(=O)O)c1
InChIKey: MQNHKLMHRZYTBZ-UHFFFAOYSA-N
분자식: C13H17NO4
평균 분자량: 251.28 g/mol
단동위원소 질량: 251.11575802

이름 및 식별자

우선 이름: 3-(((tert-Butoxycarbonyl)amino)methyl)benzoic acid
IUPAC: 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
영어명: Boc-3-Aminomethylbenzoic acid
분자식: C13H17NO4
분자량: 251.28

이름 및 동의어

117445-22-43-(((tert-Butoxycarbonyl)amino)methyl)benzoic acid3-{[(tert-butoxycarbonyl)amino]methyl}benzoic acidDTXSID403731443-[[(tert-butoxycarbonyl)amino]methyl]benzoic acidRefChem:272845DTXCID40324176820-537-1Boc-3-aminomethylbenzoic acidN-Boc-3-Aminomethyl-benzoic acid3-(Boc-aminomethyl)benzoic acid3-(n-boc-aminomethyl)benzoic acid

이름 더 보기

BOC-3-AMB-OHBOC-MAMBBOC-MAMB-OHRARECHEM EM WB 0054Boc-3-AminomethylbenzoicAciBoc-3-Aminomethylbenzoic acid USP/EP/BP

N-Boc-3-Aminomethylbenzoic acidBenzoic acid, 3-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]-MFCD00273426N-Boc-3-(aminomethyl)benzoic Acid3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic Acid3-((tert-butoxycarbonylamino)methyl)benzoic acid3-[(tert-butoxycarbonylamino)methyl]benzoic acidBoc-(3-aminomethyl) benzoic acid

데이터베이스 식별자

CAS: 117445-22-4
PubChem CID: 2755929
DTXSID: DTXSID40373144
EC Number: 820-537-1

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 75.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 18
형식 전하: 0
복잡도: 309

물리화학적 성질

끓는 점: 434.6 · 434.6±38.0 °C(Predicted)
밀도: 1.178 · 1.178±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 결정질 분말 또는 플레이크
산도 계수 (pKa): 4.21 · 4.21±0.10(Predicted)
색상: 흰색에서 황백색까지
BRN: 6957774 · 6957774
주요 응용: 펩타이드 합성
InChI: 1S/C13H17NO4/c1-13(2,3)18-12(17)14-8-9-5-4-6-10(7-9)11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
InChIKey: MQNHKLMHRZYTBZ-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)NCc1cccc(c1)C(O)=O

화학적 성질

Off-white powder

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.