4-(BENZYLOXYCARBONYLAMINO-METHYL)-벤조산

4-((((Benzyloxy)carbonyl)amino)methyl)benzoic acid

HCID 1479997CAS 58933-52-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(NCc1ccc(C(=O)O)cc1)OCc1ccccc1
InChIKey: QWHYEFZPTSTTSR-UHFFFAOYSA-N
분자식: C16H15NO4
평균 분자량: 285.29 g/mol
단동위원소 질량: 285.10010796

이름 및 식별자

우선 이름: 4-((((Benzyloxy)carbonyl)amino)methyl)benzoic acid
IUPAC: 4-(phenylmethoxycarbonylaminomethyl)benzoic acid
현지명: 4-(BENZYLOXYCARBONYLAMINO-METHYL)-벤조산
영어명: 4-(BENZYLOXYCARBONYLAMINO-METHYL)-BENZOIC ACID
분자식: C16H15NO4
분자량: 285.29

이름 및 동의어

58933-52-14-({[(benzyloxy)carbonyl]amino}methyl)benzoic acid4-((((Benzyloxy)carbonyl)amino)methyl)benzoic acid4-(([(BENZYLOXY)CARBONYL]AMINO)METHYL)BENZOIC ACIDDTXSID30363175RefChem:286208DTXCID70314222975-955-84-(phenylmethoxycarbonylaminomethyl)benzoic AcidMFCD020944104-(Benzyloxycarbonylamino-methyl)-benzoic acid4-(benzyloxycarbonylaminomethyl)benzoic acid

이름 더 보기

4-(BENZYLOXYCARBONYLAMINO-METHYL)-벤조산Z-HN-CH2-PH(4)-COOHPaclitaxel Impurity 70Z-4-Aminomethylbenzoic acid4-[(Cbz-amino)methyl]benzoic Acid4-((Benzyl carbamoyl)methyl)benzoic acidN-CARBOBENZOXY-4-AMINOMETHYLBENZOIC ACID

MLS000736027Benzoic acid, 4-[[[(phenylmethoxy)carbonyl]amino]methyl]-N-Cbz-4-(aminomethyl)benzoic acid4-{[(phenylmethoxy)carbonylamino]methyl}benzoic acid10P-661S4-({[(benzyloxy)carbonyl]amino}methyl)benzenecarboxylic acidSMR000338577Z-(4)Ambz-OH

데이터베이스 식별자

CAS: 58933-52-1
PubChem CID: 1479997
DTXSID: DTXSID30363175
ChEMBL: CHEMBL1419321
EC Number: 975-955-8

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 75.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 6
무거운 원자 수: 21
형식 전하: 0
복잡도: 344

물리화학적 성질

끓는 점: 517 · 517.0±50.0 °C(Predicted)
밀도: 1.271 · 1.271±0.06 g/cm3(Predicted)
저장 조건: Store at room temperature
산도 계수 (pKa): 4.25 · 4.25±0.10(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.