CAS 71904-80-8 2-(((Tert-butoxycarbonyl)amino)methyl)thiazole-4-carboxylic acid (HCID 10199046)

기본 정보

CAS: 71904-80-8
표준 SMILES: CC(C)(C)OC(=O)NCc1nc(C(=O)O)cs1
InChIKey: RKTDDQLCSYDRLH-UHFFFAOYSA-N
분자식: C10H14N2O4S
평균 분자량: 258.3 g/mol
단동위원소 질량: 258.06742811

이름 및 식별자

우선 이름: 2-(((Tert-butoxycarbonyl)amino)methyl)thiazole-4-carboxylic acid
IUPAC: 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylic acid
현지명: 2-[[(TERT-BUTOXYCARBONYL)아미노]메틸]티아졸-4-카르복실산
영어명: 2-[[(TERT-BUTOXYCARBONYL)AMINO]METHYL]THIAZOLE-4-CARBOXYLIC ACID
분자식: C10H14N2O4S
분자량: 258.29

이름 및 동의어

2-(((tert-Butoxycarbonyl)amino)methyl)thiazole-4-carboxylic acid2-[[(tert-butoxycarbonyl)amino]methyl]thiazole-4-carboxylic acidRefChem:447196689-879-571904-80-8MFCD107033272-((tert-butoxycarbonylamino)methyl)thiazole-4-carboxylic acid2-(tert-butoxycarbonylamino-methyl)-thiazole-4-carboxylic acid2-({[(tert-butoxy)carbonyl]amino}methyl)-1,3-thiazole-4-carboxylic acid2-{[(tert-Butoxycarbonyl)amino]methyl}-1,3-thiazole-4-carboxylic acid2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylic Acid2-(Aminomethyl)-1,3-thiazole-4-carboxylic acid, 2-BOC protected

이름 더 보기

2-[[(TERT-BUTOXYCARBONYL)아미노]메틸]티아졸-4-카르복실산2-[(9H-Fluoren-9-ylmethoxycarbonylamino)-methyl]-thiazole-4-carboxylic acid4-Thiazolecarboxylic acid, 2-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]-

2-[(tert-Butoxycarbonylamino)methyl]thiazole-4-carboxylic acid2-(([(tert-Butoxy)carbonyl]amino)methyl)-1,3-thiazole-4-carboxylic acid2-((Boc-amino)methyl)thiazole-4-carboxylic acid2-[(Boc-amino)methyl]thiazole-4-carboxylic AcidSCHEMBL1852466EX-A7779PDTXSID60436705RKTDDQLCSYDRLH-UHFFFAOYSA-N

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 117 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 6
회전 가능 결합 수: 5
무거운 원자 수: 17
형식 전하: 0
복잡도: 303

물리화학적 성질

녹는점: 178 · 178-179℃
끓는 점: 438.2 · 438.2±25.0 °C(Predicted)
밀도: 1.318 · 1.318±0.06 g/cm3(Predicted)
산도 계수 (pKa): 11.27 · 11.27±0.46(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.