CAS 170961-15-6 tert-butyl N-(1,3-thiazol-2-yl)carbamate (HCID 11858898)

基本情報

CAS: 170961-15-6
標準SMILES: CC(C)(C)OC(=O)Nc1nccs1
InChIKey: NCJXQSNROJRSSL-UHFFFAOYSA-N
分子式: C8H12N2O2S
平均分子量: 200.26 g/mol
単同位体質量: 200.0619488

名称と識別子

優先名称: tert-butyl N-(1,3-thiazol-2-yl)carbamate
IUPAC: tert-butyl N-(1,3-thiazol-2-yl)carbamate
現地名: チアゾール-2-イルカルバミン酸TERT-ブチル
英語名: Carbamic acid, 2-thiazolyl-, 1,1-dimethylethyl ester (9CI)
分子式: C8H12N2O2S
分子量: 200.26

名称と別名

Tert-butyl N-(1,3-thiazol-2-yl)carbamateRefChem:895209693-836-6tert-Butyl Thiazol-2-ylcarbamate170961-15-6N-Boc-2-AminothiazoleN-Boc-2-thiazolamineMFCD090383272-(BOC-AMINO)THIAZOLECarbamic acid, 2-thiazolyl-, 1,1-dimethylethyl ester (9CI)SCHEMBL14720N-Boc-2-aminothiazole, 95%

名称をさらに表示

チアゾール-2-イルカルバミン酸TERT-ブチルN-BOC-2-アミノチアゾール2-(Boc-amino)thiazole,97%2-(Boc-aMino)thiazole, 97%1-(Boc-aMino)thiazole, 97%CarbaMic acid, 2-thiazolyl-2-t-butoxycarbonylamino-1,3-thiazole2-(N-tert-butyl formate)amino thiazole2 - (tert butyl n-formate) aminothiazole

2-(TERT-BUTOXYCARBONYLAMINO)THIAZOLEVGA96115AR2546AKOS000279453CS-W015607Tert-butyl 1,3-thiazol-2-ylcarbamateSY110260FT-0697815

データベース識別子

CAS: 170961-15-6
PubChem CID: 11858898
DTXSID: DTXSID70474491
EC Number: 693-836-6

物性

構造計算による物性

XLogP: 2.1
極性表面積: 79.5 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 191

物理化学的性質

融点: 180 · 180-185℃
比重(密度): 1.242 · 1.242±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 5.25 · 5.25±0.70(Predicted)
InChI: InChI=1S/C8H12N2O2S/c1-8(2,3)12-7(11)10-6-9-4-5-13-6/h4-5H,1-3H3,(H,9,10,11)
InChIKey: NCJXQSNROJRSSL-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)NC1=NC=CS1

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 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.