methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase编号: 102933
• 分子式: C22H21NO3
• 平均质量: 347.40704
• 单一同位素质量: 347.15214354
• SMILES: COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1
• Canonical SMILES: COC(=O)c1c(C)[nH]c(c1C(=O)c1ccccc1Cc1ccccc1)C
• InChI: InChI=1S/C22H21NO3/c1-14-19(20(15(2)23-14)22(25)26-3)21(24)18-12-8-7-11-17(18)13-16-9-5-4-6-10-16/h4-12,23H,13H2,1-3H3
• InChIKey: MDMWHKZANMNXTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC传统名: methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
• 别名: FPL 64176; FPL 64176; 2,5-Dimethyl-4-[2-(phenylmethyl)benzoyl]-1H-pyrrole-3-carboxlic acid methyl ester

登记号

• CAS号: 120934-96-5
• MDL号: MFCD00274043
• PubChem SID: 24277836; 162089287
• PubChem CID: 3423

理论计算性质

• Acid pKa: 11.41031
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.006876
• LogD (pH = 7.4): 5.0068393
• Log P: 5.0068765
• 摩尔折射率: 103.4542 cm^3
• 极化性: 39.006535 Å^3
• 极化表面积: 59.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: >20 mg/mL (Solutions should be freshly prepared.); H2O: insoluble
• 外观: white to beige powder

安全信息

• 保存条件: desiccated; protect from light
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: rat ... Cacnb3(25297)

产品相关信息

• 纯度: ≥98% (HPLC); 98%

详细说明

MP Biomedicals - 02119127

Purity: 98%
EC₅0=0.2μM.
Induces a contractile response in cardiac and vascular smooth muscle.

Sigma Aldrich - F131

Biochem/physiol Actions
Potent Ca2+ channel (L-type) activator.
Caution
Photosensitive
Legal Information
Manufactured and sold with permission from Astra Charnwood.