tert-butyl N-(azetidin-3-ylmethyl)carbamate hydrochloride

• ChemBase编号: 79986
• 分子式: C9H19ClN2O2
• 平均质量: 222.71236
• 单一同位素质量: 222.11350554
• SMILES: N1CC(C1)CNC(=O)OC(C)(C)C.Cl
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CNC1.Cl
• InChI: InChI=1S/C9H18N2O2.ClH/c1-9(2,3)13-8(12)11-6-7-4-10-5-7;/h7,10H,4-6H2,1-3H3,(H,11,12);1H
• InChIKey: FLSTVGQJEDAWCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(azetidin-3-ylmethyl)carbamate hydrochloride
• IUPAC传统名: tert-butyl N-(azetidin-3-ylmethyl)carbamate hydrochloride
• 别名: tert-Butyl [(azetidin-3-yl)methyl]carbamate hydrochloride; 3-{[(tert-Butoxycarbonyl)amino]methyl}azetidine hydrochloride; 3-{[(tert-Butoxycarbonyl)amino]methyl}azetane hydrochloride; 3-(Aminomethyl)azetidine hydrochloride, 3-BOC protected; tert-Butyl (azetidin-3-ylmethyl)carbamate hydrochloride

登记号

• CAS号: 1170108-38-9
• MDL号: MFCD08752583
• PubChem SID: 162044749
• PubChem CID: 44118838

理论计算性质

• Acid pKa: 15.680152
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.846547
• LogD (pH = 7.4): -2.3759017
• Log P: 0.384496
• 摩尔折射率: 50.1046 cm^3
• 极化性: 20.017399 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95+%