tert-butyl N-(carbamimidoylmethyl)carbamate hydrochloride

• ChemBase编号: 162521
• 分子式: C7H16ClN3O2
• 平均质量: 209.67384
• 单一同位素质量: 209.09310445
• SMILES: C(=O)(NCC(=N)N)OC(C)(C)C.Cl
• Canonical SMILES: O=C(OC(C)(C)C)NCC(=N)N.Cl
• InChI: InChI=1S/C7H15N3O2.ClH/c1-7(2,3)12-6(11)10-4-5(8)9;/h4H2,1-3H3,(H3,8,9)(H,10,11);1H
• InChIKey: KSWWOLRLNZUAKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(carbamimidoylmethyl)carbamate hydrochloride
• IUPAC传统名: tert-butyl N-(carbamimidoylmethyl)carbamate hydrochloride
• 别名: N-(2-Amino-2-iminoethyl)carbamic Acid 1,1-Dimethylethyl Ester Hydrochloride; (2-Amino-2-iminoethyl)carbamic Acid 1,1-Dimethylethyl Ester Monohydrochloride; N-Boc-aminomethylamidine Hydrochloride; tert-butyl N-(carbamimidoylmethyl)carbamate hydrochloride

登记号

• CAS号: 691898-38-1
• MDL号: MFCD12913031
• PubChem SID: 162256656
• PubChem CID: 45791936

理论计算性质

• Acid pKa: 14.1549635
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.8077445
• LogD (pH = 7.4): -2.7918136
• Log P: -0.3924926
• 摩尔折射率: 55.2927 cm^3
• 极化性: 17.439129 Å^3
• 极化表面积: 88.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 188 - 190°C
• 疏水性(logP): -0.123

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - B620960

Used for the preparation of pyridinonyl PDK1 inhibitors.

参考文献

• Monnee, M., et al.: Bioorg. Med. Chem. Lett., 11, 1521 (2001)