4-nitrophenyl N-benzylcarbamate

• ChemBase编号: 141694
• 分子式: C14H12N2O4
• 平均质量: 272.25608
• 单一同位素质量: 272.07970687
• SMILES: c1ccc(cc1)CNC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(Oc1ccc(cc1)[N+](=O)[O-])NCc1ccccc1
• InChI: InChI=1S/C14H12N2O4/c17-14(15-10-11-4-2-1-3-5-11)20-13-8-6-12(7-9-13)16(18)19/h1-9H,10H2,(H,15,17)
• InChIKey: OCAOEODBVXZHNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-nitrophenyl N-benzylcarbamate
• IUPAC传统名: 4-nitrophenyl N-benzylcarbamate
• 别名: 苄氨基甲酸-4-硝基苯基酯; 4-硝基苯 N-苄氨基甲酸酯; Benzylcarbamic acid 4-nitrophenyl ester; 4-Nitrophenyl N-benzylcarbamate

登记号

• CAS号: 124068-97-9
• MDL号: MFCD06796634
• Beilstein号: 4261736
• PubChem SID: 162235928
• PubChem CID: 183685

理论计算性质

• Acid pKa: 14.546529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1350946
• LogD (pH = 7.4): 3.1350946
• Log P: 3.1350946
• 摩尔折射率: 72.7011 cm^3
• 极化性: 27.36863 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0%; ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C14H12N2O4

详细说明

Sigma Aldrich - 713341

包装
5 g in glass bottle
Application
Reactant for preparation of:
• Radiofluorinated quinoxalinedione derivatives as potential ligands of the AMPA receptor1
• Mono-substituted urea side chains in solid phase peptide synthesis2
• 4-substituted-1,2,4-triazolidine-3,5-diones3
• Aryl carbamates as probes for the inhibition mechanism of cholesterol esterase4