4-methyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine hydrochloride

• ChemBase编号: 31164
• 分子式: C8H10ClN3S
• 平均质量: 215.7031
• 单一同位素质量: 215.02839602
• SMILES: c1(c(n[nH]c1N)c1sccc1)C.Cl
• Canonical SMILES: Cc1c(N)[nH]nc1c1cccs1.Cl
• InChI: InChI=1S/C8H9N3S.ClH/c1-5-7(10-11-8(5)9)6-3-2-4-12-6;/h2-4H,1H3,(H3,9,10,11);1H
• InChIKey: SMWBBFQQVBRNNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine hydrochloride
• IUPAC传统名: 4-methyl-5-(thiophen-2-yl)-2H-pyrazol-3-amine hydrochloride
• 别名: 4-Methyl-3-(2-thienyl)-1H-pyrazol-5-amine hydrochloride; 4-Methyl-5-thiophen-2-yl-2H-pyrazol-3-ylamine hydrochloride

登记号

• MDL号: MFCD11506548
• PubChem SID: 160994471
• PubChem CID: 46736484

理论计算性质

• Acid pKa: 15.107808
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8585516
• LogD (pH = 7.4): 1.8614035
• Log P: 1.86144
• 摩尔折射率: 50.3944 cm^3
• 极化性: 19.64744 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C8H10ClN3S

详细说明

Sigma Aldrich - CBR00838

Other Notes
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