tert-Butyl 2-(chloromethyl)-1H-benzimidazole-1-carboxylate

HCID 15829159

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基本情報

CAS: 163798-87-6
標準SMILES: CC(C)(C)OC(=O)n1c(CCl)nc2ccccc21
InChIKey: YNZUHDHIWWRGOR-UHFFFAOYSA-N
分子式: C13H15ClN2O2
平均分子量: 266.72 g/mol
単同位体質量: 266.0822054

名称と識別子

優先名称: tert-Butyl 2-(chloromethyl)-1H-benzimidazole-1-carboxylate
IUPAC: tert-butyl 2-(chloromethyl)benzimidazole-1-carboxylate
英語名: tert-butyl 2-(chloromethyl)-1H-benzimidazole-1-carboxylate
分子式: C13H15ClN2O2
分子量: 266.72

名称と別名

163798-87-6TERT-BUTYL 2-(CHLOROMETHYL)-1H-BENZIMIDAZOLE-1-CARBOXYLATEDTXSID60578679RefChem:383172DTXCID80529446tert-Butyl 2-(chloromethyl)-1H-benzo[d]imidazole-1-carboxylateMFCD10697638tert-butyl 2-(chloromethyl)benzimidazole-1-carboxylate1H-Benzimidazole-1-carboxylic acid, 2-(chloromethyl)-, 1,1-dimethylethyl ester1-Boc-2-(chloromethyl)benzimidazole1-(tert-butoxycarbonyl)-2-(chloromethyl)benzimidazole1-(tert-Butoxycarbonyl)-2-(chloromethyl)-benzimidazole

名称をさらに表示

tert-butyl 2-(chloromethyl)-1H-benzimidazole-1-carbotert-butyl 2-(chloromethyl)-1H-1,3-benzodiazole-1-carboxylateTert-butyl-2 - (chloromethyl) - 1H-benzimidazole-1-carboxylate tert-butyl ester

1,1-dimethylethyl 2-(chloromethyl)-1H-benzimidazole-1-carboxylate1-Boc-2-chloromethylbenzimidazoletert-butyl2-(chloromethyl)-1H-benzo[d]imidazole-1-carboxylateT7JR65BH6Jn-boc-chloromethylbenzimidazoleSCHEMBL368032N-BOC-chloromethyl benzimidazoleYNZUHDHIWWRGOR-UHFFFAOYSA-N

データベース識別子

CAS: 163798-87-6
PubChem CID: 15829159
DTXSID: DTXSID60578679
UNII: T7JR65BH6J

物性

構造計算による物性

XLogP: 3.1
極性表面積: 44.1 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 18
形式電荷: 0
複雑度: 317

物理化学的性質

沸点: 377.6 · 377.6±44.0 °C(Predicted)
比重(密度): 1.23 · 1.23±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 2.01 · 2.01±0.10(Predicted)
InChI: InChI=1S/C13H15ClN2O2/c1-13(2,3)18-12(17)16-10-7-5-4-6-9(10)15-11(16)8-14/h4-7H,8H2,1-3H3
InChIKey: YNZUHDHIWWRGOR-UHFFFAOYSA-N
SMILES: C1(CCl)N(C(OC(C)(C)C)=O)C2=CC=CC=C2N=1