3-methyl-1-(2-methylphenyl)piperazine hydrochloride

• ChemBase编号: 144315
• 分子式: C12H19ClN2
• 平均质量: 226.74566
• 单一同位素质量: 226.1236763
• SMILES: Cc1ccccc1N1CCNC(C1)C.Cl
• Canonical SMILES: CC1NCCN(C1)c1ccccc1C.Cl
• InChI: InChI=1S/C12H18N2.ClH/c1-10-5-3-4-6-12(10)14-8-7-13-11(2)9-14;/h3-6,11,13H,7-9H2,1-2H3;1H
• InChIKey: JBIQUIBYRDCAGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylphenyl)piperazine hydrochloride
• IUPAC传统名: 3-methyl-1-(2-methylphenyl)piperazine hydrochloride
• 别名: 3-Methyl-1-(2-methylphenyl)piperazine hydrochloride

登记号

• MDL号: MFCD13186041
• PubChem SID: 162238530
• PubChem CID: 53398949

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5696495
• LogD (pH = 7.4): 0.89087397
• Log P: 2.4753578
• 摩尔折射率: 60.702 cm^3
• 极化性: 23.271349 Å^3
• 极化表面积: 15.27 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): C12H19ClN2

详细说明

Sigma Aldrich - CBR01011

Analysis Note
may contain trace amounts of water
Other Notes
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Legal Information
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