(3R,4S)-4-(methylamino)oxolan-3-ol hydrochloride

• ChemBase编号: 143906
• 分子式: C5H12ClNO2
• 平均质量: 153.60728
• 单一同位素质量: 153.05565631
• SMILES: CN[C@H]1COC[C@@H]1O.Cl
• Canonical SMILES: CN[C@H]1COC[C@@H]1O.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c1-6-4-2-8-3-5(4)7;/h4-7H,2-3H2,1H3;1H/t4-,5-;/m0./s1
• InChIKey: VJIMNKLZVSCNGV-FHAQVOQBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(methylamino)oxolan-3-ol hydrochloride
• IUPAC传统名: (3R,4S)-4-(methylamino)oxolan-3-ol hydrochloride
• 别名: trans-4-(Methylamino)tetrahydro-3-furanol hydrochloride

登记号

• MDL号: MFCD18071435
• PubChem SID: 162238123
• PubChem CID: 71311035

理论计算性质

• Acid pKa: 13.7522545
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.0672846
• LogD (pH = 7.4): -2.6817915
• Log P: -0.98194677
• 摩尔折射率: 29.4006 cm^3
• 极化性: 12.073888 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C5H12ClNO2

详细说明

Sigma Aldrich - CBR00924

Other Notes
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