[5-(methoxymethyl)-1H-pyrazol-3-yl]methanamine hydrochloride

• ChemBase编号: 144308
• 分子式: C6H12ClN3O
• 平均质量: 177.63198
• 单一同位素质量: 177.0668897
• SMILES: COCc1cc(n[nH]1)CN.Cl
• Canonical SMILES: COCc1cc(n[nH]1)CN.Cl
• InChI: InChI=1S/C6H11N3O.ClH/c1-10-4-6-2-5(3-7)8-9-6;/h2H,3-4,7H2,1H3,(H,8,9);1H
• InChIKey: GDUGLELSWLIHFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(methoxymethyl)-1H-pyrazol-3-yl]methanamine hydrochloride
• IUPAC传统名: [5-(methoxymethyl)-1H-pyrazol-3-yl]methanamine hydrochloride
• 别名: 1-[5-(Methoxymethyl)-1H-pyrazol-3-yl]methanamine hydrochloride

登记号

• MDL号: MFCD13186338
• PubChem SID: 162238523
• PubChem CID: 53398964

理论计算性质

• Acid pKa: 13.415347
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.3492293
• LogD (pH = 7.4): -1.7093819
• Log P: -0.719552
• 摩尔折射率: 39.1412 cm^3
• 极化性: 14.880577 Å^3
• 极化表面积: 63.93 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): C6H12ClN3O

详细说明

Sigma Aldrich - CBR01042

Analysis Note
may contain up to 0.5 eq water
Other Notes
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