3,5-dimethyl 2,6-bis(13C)methyl-4-(2-nitrophenyl)-1,4-dihydro(2,3,5,6-13C4)pyridine-3,5-dicarboxylate

• ChemBase编号: 136140
• 分子式: C17H18N2O6
• 平均质量: 354.2758587
• 单一同位素质量: 354.14332501
• SMILES: CO[13C](=O)[13C]1=[13C](N[13C](=[13C](C1c1ccccc1[N+](=O)[O-])[13C](=O)OC)[13CH3])[13CH3]
• Canonical SMILES: CO[13C](=O)[13C]1=[13C]([13CH3])N[13C](=[13C](C1c1ccccc1[N+](=O)[O-])[13C](=O)OC)[13CH3]
• InChI: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3/i1+1,2+1,9+1,10+1,13+1,14+1,16+1,17+1
• InChIKey: HYIMSNHJOBLJNT-UERCFELYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl 2,6-bis(^1^3C)methyl-4-(2-nitrophenyl)-1,4-dihydro(2,3,5,6-^1^3C₄)pyridine-3,5-dicarboxylate
• IUPAC传统名: 3,5-dimethyl 2,6-bis(^1^3C)methyl-4-(2-nitrophenyl)-1,4-dihydro(2,3,5,6-^1^3C₄)pyridine-3,5-dicarboxylate
• 别名: 1,4-二氢-2,6-二甲基-4-(2-硝基苯基)-3,5-吡啶-2,3,5,6-13C4-二羧酸-13C2 二甲酯; 硝苯地平-13C8; 1,4-Dihydro-2,6-dimethyl-4-(2-nitrophenyl)-3,5-pyridine-2,3,5,6-13C4-dicarboxylic-13C2 acid dimethyl ester; Nifedipine-13C8

登记号

• MDL号: MFCD08702843
• PubChem SID: 162230411
• PubChem CID: 49849382

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5918752
• LogD (pH = 7.4): 1.8118262
• Log P: 1.8154943
• 摩尔折射率: 92.1647 cm^3
• 极化性: 33.98248 Å^3
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 172-174 °C(lit.)
• 质量偏移: M+8

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302

产品相关信息

• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 354.27 by atom % calculation
• Empirical Formula (Hill Notation): 13C8C9H18N2O6

详细说明

Sigma Aldrich - 604593

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.