CAS 83673-98-7 2-Amino-1,3-thiazole-4-carboxylic acid, N-BOC protected (HCID 1502051)

基本情報

CAS: 83673-98-7
標準SMILES: CC(C)(C)OC(=O)Nc1nc(C(=O)O)cs1
InChIKey: PIWSRJPUYPNQJE-UHFFFAOYSA-N
分子式: C9H12N2O4S
平均分子量: 244.27 g/mol
単同位体質量: 244.05177786

名称と識別子

優先名称: 2-Amino-1,3-thiazole-4-carboxylic acid, N-BOC protected
IUPAC: 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
現地名: 2-TERT-ブチルトキシカルボニルアミノチアゾール-4-カルボン酸
英語名: Boc-2-amino-4-thiazole-carboxylic acid
分子式: C9H12N2O4S
分子量: 244.27

名称と別名

2-Amino-1,3-thiazole-4-carboxylic acid, N-BOC protectedRefChem:462932689-053-483673-98-72-BOC-AMINOTHIAZOLE-4-CARBOXYLIC ACIDBoc-2-amino-4-thiazole-carboxylic acidMFCD021810572-((tert-butoxycarbonyl)amino)thiazole-4-carboxylic acid2-(tert-butoxycarbonylamino)thiazole-4-carboxylic acid2-{[(tert-butoxy)carbonyl]amino}-1,3-thiazole-4-carboxylic acid2-Tert-butoxycarbonylaminothiazole-4-carboxylic acid2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic Acid

名称をさらに表示

2-TERT-ブチルトキシカルボニルアミノチアゾール-4-カルボン酸2-BOC-アミノチアゾール-4-カルボン酸2-[(tert-ブトキシカルボニル)アミノ]チアゾール-4-カルボン酸2-{[(tert-ブトキシ)カルボニル]アミノ}-1,3-チアゾール-4-カルボン酸N-BOC protected2-Boc-AminothiazoL3-thiazole-4-carboxylic acidN-Boc-2-aMino thiazole-4-carboxylic acid2-(N-BOC-Amino)-thiazol-4-carboxylic acid2-(tert-butoxycarbonyl)thiazole-4-carboxylic acid

2-tert-Butoxycarbonylamino-thiazole-4-carboxylic acid2-[(tert-Butoxycarbonyl)amino]thiazole-4-carboxylic acid2-(Boc-amino)thiazole-4-carboxylic acid2-[(tert-butoxycarbonyl)amino]-1,3-thiazole-4-carboxylic acidBOC-2-AMINO-4-THIAZOLE-CARBIXYLIC ACID2-(tert-butoxycarbonyl)amino-1,3-thiazole-4-carboxylic acid2-[[(tert-butoxy)carbonyl]amino]-1,3-thiazole-4-carboxylic acid2-Boc-Aminothiazole-4-carboxylicacid

物性

構造計算による物性

XLogP: 1.7
極性表面積: 117 Å²
水素結合供与体数: 2
水素結合受容体数: 6
回転可能結合数: 4
重原子数: 16
形式電荷: 0
複雑度: 290

物理化学的性質

融点: 250 · 250-252
比重(密度): 1.406 · 1.406±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 5.53 · 5.53±0.70(Predicted)
外見: solid
色: Pale yellow
InChI: InChI=1S/C9H12N2O4S/c1-9(2,3)15-8(14)11-7-10-5(4-16-7)6(12)13/h4H,1-3H3,(H,12,13)(H,10,11,14)
InChIKey: PIWSRJPUYPNQJE-UHFFFAOYSA-N
SMILES: S1C=C(C(O)=O)N=C1NC(OC(C)(C)C)=O

安全と法規制

GHS分類

GHS Classification · 4 件

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)

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.