4-(3,5-dimethylphenyl)-1,2,3,6-tetrahydropyridine hydrochloride

• ChemBase编号: 246212
• 分子式: C13H18ClN
• 平均质量: 223.74172
• 单一同位素质量: 223.11277726
• SMILES: c1(C2=CCNCC2)cc(cc(c1)C)C.Cl
• Canonical SMILES: Cc1cc(C)cc(c1)C1=CCNCC1.Cl
• InChI: InChI=1S/C13H17N.ClH/c1-10-7-11(2)9-13(8-10)12-3-5-14-6-4-12;/h3,7-9,14H,4-6H2,1-2H3;1H
• InChIKey: RSGDJFWZESEIFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethylphenyl)-1,2,3,6-tetrahydropyridine hydrochloride
• IUPAC传统名: 4-(3,5-dimethylphenyl)-1,2,3,6-tetrahydropyridine hydrochloride
• 别名: 4-(3,5-dimethylphenyl)-1,2,3,6-tetrahydropyridine hydrochloride

登记号

• MDL号: MFCD23144249
• PubChem SID: 164302122
• PubChem CID: 71757917

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.19125448
• LogD (pH = 7.4): 0.8305945
• Log P: 2.9942148
• 摩尔折射率: 62.2574 cm^3
• 极化性: 23.771017 Å^3
• 极化表面积: 12.03 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

• 熔点: 219 - 221°C
• 疏水性(logP): 3.237

产品相关信息

• 纯度: 95%