2-(dimethylamino)-2-(4-fluorophenyl)acetic acid hydrochloride

• ChemBase编号: 143676
• 分子式: C10H13ClFNO2
• 平均质量: 233.6671232
• 单一同位素质量: 233.06188456
• SMILES: CN(C)C(c1ccc(cc1)F)C(=O)O.Cl
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)O)C.Cl
• InChI: InChI=1S/C10H12FNO2.ClH/c1-12(2)9(10(13)14)7-3-5-8(11)6-4-7;/h3-6,9H,1-2H3,(H,13,14);1H
• InChIKey: QGJCHMPPRDFDBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)acetic acid hydrochloride
• IUPAC传统名: (dimethylamino)(4-fluorophenyl)acetic acid hydrochloride
• 别名: (Dimethylamino)(4-fluorophenyl)acetic acid hydrochloride

登记号

• MDL号: MFCD18483398
• PubChem SID: 162237893
• PubChem CID: 47000706

理论计算性质

• Acid pKa: 1.1431631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.98246086
• LogD (pH = 7.4): -0.9891219
• Log P: -0.9824363
• 摩尔折射率: 50.647 cm^3
• 极化性: 19.425173 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C10H13ClFNO2

详细说明

Sigma Aldrich - CBR00811

Other Notes
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