benzyl N-(carbamimidoylmethyl)carbamate hydrochloride

• ChemBase编号: 161296
• 分子式: C10H14ClN3O2
• 平均质量: 243.69006
• 单一同位素质量: 243.07745438
• SMILES: c1cccc(c1)COC(=O)NCC(=N)N.Cl
• Canonical SMILES: O=C(NCC(=N)N)OCc1ccccc1.Cl
• InChI: InChI=1S/C10H13N3O2.ClH/c11-9(12)6-13-10(14)15-7-8-4-2-1-3-5-8;/h1-5H,6-7H2,(H3,11,12)(H,13,14);1H
• InChIKey: VTAFRBUDWDYKSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-(carbamimidoylmethyl)carbamate hydrochloride
• IUPAC传统名: benzyl N-(carbamimidoylmethyl)carbamate hydrochloride
• 别名: Benzyl [Amidinomethyl]carbamate Hydrochloride; N-(2-Amino-2-iminoethyl)carbamic Acid Phenylmethyl Ester Hydrochloride; N-Benzoylcarbonylaminoacetamidine Hydrochloride; (2-AMINO-2-IMINOETHYL)CARBAMIC ACID BENZYL ESTER HYDROCHLORIDE

登记号

• CAS号: 50850-19-6
• PubChem SID: 162255431
• PubChem CID: 18943499

理论计算性质

• Acid pKa: 13.945525
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.1372309
• LogD (pH = 7.4): -2.121287
• Log P: 0.27802086
• 摩尔折射率: 66.0997 cm^3
• 极化性: 21.469294 Å^3
• 极化表面积: 88.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: Pale Yellow Solid
• 熔点: 75-77°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

产品相关信息

• 纯度: 98%

参考文献

• Kitagawa, H., et al.: Bioorg. Med. Chem. Lett., 17, 4982 (2007)