3-methyl-1-(4-methylphenyl)piperazine hydrate dihydrochloride

• ChemBase编号: 144305
• 分子式: C12H22Cl2N2O
• 平均质量: 281.22188
• 单一同位素质量: 280.11091869
• SMILES: Cc1ccc(cc1)N1CCNC(C1)C.O.Cl.Cl
• Canonical SMILES: CC1NCCN(C1)c1ccc(cc1)C.O.Cl.Cl
• InChI: InChI=1S/C12H18N2.2ClH.H2O/c1-10-3-5-12(6-4-10)14-8-7-13-11(2)9-14;;;/h3-6,11,13H,7-9H2,1-2H3;2*1H;1H2
• InChIKey: HVAROYCPWTZZOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(4-methylphenyl)piperazine hydrate dihydrochloride
• IUPAC传统名: 3-methyl-1-(4-methylphenyl)piperazine hydrate dihydrochloride
• 别名: 3-Methyl-1-(4-methylphenyl)piperazine dihydrochloride hydrate

登记号

• MDL号: MFCD13193800
• PubChem SID: 162238520
• PubChem CID: 47000587

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.570605
• LogD (pH = 7.4): 0.88837236
• Log P: 2.4753578
• 摩尔折射率: 60.702 cm^3
• 极化性: 23.270393 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): C12H22Cl2N2O

详细说明

Sigma Aldrich - CBR00981

Analysis Note
may contain up to 1.5 eq water
Other Notes
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