tert-butyl N-[(hydrazinecarbonyl)methyl]carbamate

• ChemBase编号: 54170
• 分子式: C7H15N3O3
• 平均质量: 189.2123
• 单一同位素质量: 189.11134136
• SMILES: C(OC(=O)NCC(=O)NN)(C)(C)C
• Canonical SMILES: NNC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C7H15N3O3/c1-7(2,3)13-6(12)9-4-5(11)10-8/h4,8H2,1-3H3,(H,9,12)(H,10,11)
• InChIKey: MQBASTZLTYLEON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(hydrazinecarbonyl)methyl]carbamate
• IUPAC传统名: tert-butyl N-[(hydrazinecarbonyl)methyl]carbamate
• 别名: Hydrazinocarbonylmethyl-carbamic acid tert-butyl ester; Structure possibly contains amino acid derivative which is not supported in current version!; tert-butyl N-[(hydrazinecarbonyl)methyl]carbamate; tert-butyl (2-hydrazino-2-oxoethyl)carbamate; N-tert-butoxycarbonylglycylhydrazide; tert-Butyl 2-hydrazinyl-2-oxoethylcarbamate

登记号

• CAS号: 6926-09-6; 6926/9/6
• MDL号: MFCD01570558
• PubChem SID: 162058933
• PubChem CID: 2735639

理论计算性质

• Acid pKa: 12.578182
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.75974554
• LogD (pH = 7.4): -0.75881106
• Log P: -0.75879645
• 摩尔折射率: 47.1827 cm^3
• 极化性: 18.259218 Å^3
• 极化表面积: 93.45 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: 111-115°C; 79 - 81°C
• 分配系数: -0.604
• 疏水性(logP): -0.395

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95%+; 95+%; 98%