1-methyl-4-phenylpiperidine-4-carboxylic acid hydrate

• ChemBase编号: 136352
• 分子式: C13H19NO3
• 平均质量: 237.29486
• 单一同位素质量: 237.13649347
• SMILES: CN1CCC(CC1)(c1ccccc1)C(=O)O.O
• Canonical SMILES: CN1CCC(CC1)(C(=O)O)c1ccccc1.O
• InChI: InChI=1S/C13H17NO2.H2O/c1-14-9-7-13(8-10-14,12(15)16)11-5-3-2-4-6-11;/h2-6H,7-10H2,1H3,(H,15,16);1H2
• InChIKey: ATGFHTDZSRABJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-phenylpiperidine-4-carboxylic acid hydrate
• IUPAC传统名: pethidinic acid hydrate
• 别名: 1-Methyl-4-phenylpiperidine-4-carboxylic acid hydrate

登记号

• MDL号: MFCD18071214
• PubChem SID: 162230622
• PubChem CID: 53398836

理论计算性质

• Acid pKa: 4.0650926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7876436
• LogD (pH = 7.4): -0.7810391
• Log P: -0.7775153
• 摩尔折射率: 62.966 cm^3
• 极化性: 24.522167 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H319
• GHS警示性声明: P305 + P351 + P338

产品相关信息

• Empirical Formula (Hill Notation): C13H19NO3

详细说明

Sigma Aldrich - CBR00720

Other Notes
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