oxan-4-ylmethanamine

• ChemBase编号: 18501
• 分子式: C6H13NO
• 平均质量: 115.17352
• 单一同位素质量: 115.09971404
• SMILES: O1CCC(CN)CC1
• Canonical SMILES: NCC1CCOCC1
• InChI: InChI=1S/C6H13NO/c7-5-6-1-3-8-4-2-6/h6H,1-5,7H2
• InChIKey: IPBPLHNLRKRLPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: oxan-4-ylmethanamine; (oxan-4-yl)methanamine
• IUPAC传统名: oxan-4-ylmethanamine
• 别名: C-(Tetrahydro-pyran-4-yl)-methylamine; (tetrahydro-2H-pyran-4-ylmethyl)amine; (Tetrahydro-2H-pyran-4-yl)methylamine; 4-(Aminomethyl)tetrahydro-2H-pyran; 1-tetrahydro-2H-pyran-4-ylmethanamine; oxan-4-ylmethanamine; (tetrahydro-2H-pyran-4-yl)methanamine; 4-AMINOMETHYLTETRAHYDROPYRAN

登记号

• CAS号: 130290-79-8
• MDL号: MFCD02179435
• PubChem SID: 160981808
• PubChem CID: 2773210

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.2278585
• LogD (pH = 7.4): -2.8138971
• Log P: -0.20367202
• 摩尔折射率: 33.2123 cm^3
• 极化性: 13.269628 Å^3
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 75-76°C/18mm
• 疏水性(logP): -0.413

安全信息

• 保存注意事项: Corrosive; IRRITANT, CORROSIVE
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%; 97%; 98%
• 分类: Derivatives & analogs of Natural Compounds