methyl (4S)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 133671
• 分子式: C16H15F3N2O4
• 平均质量: 356.2965096
• 单一同位素质量: 356.09839163
• SMILES: CC1=C([C@@H](C(=C(N1)C)[N+](=O)[O-])c1ccccc1C(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(C)NC(=C([C@H]1c1ccccc1C(F)(F)F)[N+](=O)[O-])C
• InChI: InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3/t13-/m0/s1
• InChIKey: ZFLWDHHVRRZMEI-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (4S)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: methyl (4S)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
• 别名: S-(-)-1,4-Dihydro-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-3-pyridinecarboxylic acid methyl ester; (S)-(-)-Bay K8644

登记号

• CAS号: 98625-26-4
• MDL号: MFCD00153769
• PubChem SID: 24891582; 162227948
• PubChem CID: 6603728

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1980774
• LogD (pH = 7.4): 2.1980891
• Log P: 2.1980894
• 摩尔折射率: 86.341 cm^3
• 极化性: 30.755142 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: ethanol: soluble (Organic solutions are stable for at least 20 days at RT.); H2O: slightly soluble
• 外观: yellow solid

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: 36/38
• 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
• GHS警示性声明: P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... ADORA3(140)rat ... Adora1(29290), Adora2a(25369)

产品相关信息

• 纯度: ≥98% (HPLC)

详细说明

Sigma Aldrich - B133

Biochem/physiol Actions
Ca2+ channel activator; enantiomer of Bay K 8644.
Legal Information
Manufactured and sold with the permission of Bayer AG.