4-methylpyrimidin-2-ol hydrochloride

• ChemBase编号: 54259
• 分子式: C5H7ClN2O
• 平均质量: 146.57488
• 单一同位素质量: 146.02469053
• SMILES: n1c(nc(cc1)C)O.Cl
• Canonical SMILES: Cc1ccnc(n1)O.Cl
• InChI: InChI=1S/C5H6N2O.ClH/c1-4-2-3-6-5(8)7-4;/h2-3H,1H3,(H,6,7,8);1H
• InChIKey: FDRYQDWXFZBBAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methylpyrimidin-2-ol hydrochloride
• IUPAC传统名: 4-methylpyrimidin-2-ol hydrochloride
• 别名: 4-甲基-2-嘧啶醇 盐酸盐; 2-羟基-4-甲基嘧啶 盐酸盐; 4-Methylpyrimidin-2-ol hydrochloride; 4-Methyl-2-pyrimidinol hydrochloride; 2-Hydroxy-4-methylpyrimidine hydrochloride; 4-Methylpyrimidinol hydrochloride; 4-Methyl-2-pyrimidinol Monohydrochloride; 4-Methyl-2(1H)-pyrimidinone Hydrochloride; 2-Hydroxy-4-methylpyrimidine, Hydrochloride; 4-Methylpyrimidin-2-ol hydrochloride; 4-Methylpyrimidin-2(1H)-one hydrochloride; 2-Hydroxy-4-methylpyrimidine hydrochloride

登记号

• CAS号: 5348-51-6
• EC号: 226-306-6
• MDL号: MFCD00151347; MFCD00012782
• Beilstein号: 3691454
• PubChem SID: 162059022; 24895636
• PubChem CID: 2723648

理论计算性质

• Acid pKa: 13.685642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.556325
• LogD (pH = 7.4): 0.5563261
• Log P: 0.5563263
• 摩尔折射率: 29.2407 cm^3
• 极化性: 10.935776 Å^3
• 极化表面积: 46.01 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: Green-Yellow Solid
• 熔点: 240-241°C dec.; 243 °C (dec.)(lit.); 243°C; ca 240°C dec.

安全信息

• 保存注意事项: IRRITANT; Irritant
• 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; 26-37
• TSCA收录: false; 否
• 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; P280G-P305+P351+P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95+%; 97%
• Empirical Formula (Hill Notation): C5H6N2O · HCl

详细说明

MP Biomedicals - 05210661

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H43202

包装
25, 100 g in poly bottle