3-hydroxy-3-methylpentanedioic acid

• ChemBase编号: 3969
• 分子式: C6H10O5
• 平均质量: 162.1406
• 单一同位素质量: 162.05282342
• SMILES: CC(O)(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CC(CC(=O)O)(O)C
• InChI: InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
• InChIKey: NPOAOTPXWNWTSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-methylpentanedioic acid
• IUPAC传统名: meglutol
• 别名: 3-羟基-3-甲基戊二酸; 3-羟基-3-甲基谷氨酸; 3-Hydroxy-3-methylpentanedioic acid; 3-Hydroxy-3-methylglutaric acid; 3-Hydroxy-3-Methyl-Glutaric Acid; 3-Hydroxy-3-methylglutaric Acid; 3-Hydroxy-3-methyl-pentanedioic Acid; Meglutol; Mevalon; NSC 361411; 3-Hydroxy-3-methylpentane-1,5-dioic Acid

登记号

• CAS号: 503-49-1
• EC号: 207-971-1
• MDL号: MFCD00002712
• Beilstein号: 1769194
• PubChem SID: 46508063; 24895642; 160967404
• PubChem CID: 1662

理论计算性质

JChem

• Acid pKa: 3.6777897
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.6632605
• LogD (pH = 7.4): -6.96109
• Log P: -0.74824125
• 摩尔折射率: 34.1377 cm^3
• 极化性: 13.686499 Å^3
• 极化表面积: 94.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.88
• LOG S: 0.23
• 溶解度: 2.75e+02 g/l

分子性质

理化性质

• 溶解度: Acetone; Methanol
• 外观: White Solid
• 熔点: 105-108 °C(lit.); 105-109 °C; 97-99°C

安全信息

• 保存条件: Refrigerator
• RTECS编号: MA3753000
• 德国WGK号: 2
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95%; ≥95.0% (GC); 97%
• 级别: purum
• 线性分子式: HOC(CH3)(CH2CO2H)2

详细说明

DrugBank - DB04377

• Drug Groups: experimental
• Description: An antilipemic agent which lowers cholesterol, triglycerides, serum beta-lipoproteins and phospholipids. It acts by interfering with the enzymatic steps involved in the conversion of acetate to hydroxymethylglutaryl coenzyme A as well as inhibiting the activity of HYDROXYMETHYLGLUTARYL COA REDUCTASES which is the rate limiting enzyme in the biosynthesis of cholesterol. [PubChem]

Sigma Aldrich - H4392

包装
1 g in glass bottle
100 mg in glass bottle