4-hydroxy-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 104850
• 分子式: C11H12N2O2
• 平均质量: 204.22518
• 单一同位素质量: 204.08987763
• SMILES: Cn1n(c2ccccc2)c(=O)c(O)c1C
• Canonical SMILES: Oc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C11H12N2O2/c1-8-10(14)11(15)13(12(8)2)9-6-4-3-5-7-9/h3-7,14H,1-2H3
• InChIKey: SKVPTPMWXJSBTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-hydroxy-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-羟基-2,3-二甲基-1-苯基-3-吡唑啉-5-酮; 4-羟基安替比林; NSC 174055; 4-Hydroxy-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one; 4-Hydroxyantipyrine; 4-HYDROXYANTIPYRINE

登记号

• CAS号: 1672-63-5
• MDL号: MFCD00003143
• PubChem SID: 24846917; 162091792
• PubChem CID: 98889

理论计算性质

• Acid pKa: 7.3538966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.96610475
• LogD (pH = 7.4): 0.6475901
• Log P: 0.9721475
• 摩尔折射率: 58.3842 cm^3
• 极化性: 21.518728 Å^3
• 极化表面积: 43.78 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: 184-186 °C(lit.)

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 99%
• Empirical Formula (Hill Notation): C11H12N2O2

详细说明

MP Biomedicals - 02157413

Oxidative metabolite of antipyrine.
Characterized and detected by HPLC.^1,2

Sigma Aldrich - 109428

包装
5 g in glass bottle

参考文献

• DeVries, J.X., et al., J. Chromatogr., 309: 219, (1984).
• Teunissen, M.W.E., ibid., 278: 367, (1983).