[(2R)-3-carboxy-2-[(5-carboxypentanoyl)oxy]propyl](13C)methyldimethylazanium chloride

• ChemBase编号: 136424
• 分子式: C13H24ClNO6
• 平均质量: 326.77841484
• 单一同位素质量: 326.13257001
• SMILES: C[N+](C)([13CH3])C[C@@H](CC(=O)O)OC(=O)CCCCC(=O)O.[Cl-]
• Canonical SMILES: OC(=O)CCCCC(=O)O[C@@H](C[N+](C)(C)[13CH3])CC(=O)O.[Cl-]
• InChI: InChI=1S/C13H23NO6.ClH/c1-14(2,3)9-10(8-12(17)18)20-13(19)7-5-4-6-11(15)16;/h10H,4-9H2,1-3H3,(H-,15,16,17,18);1H/t10-;/m1./s1/i1+1
• InChIKey: PADCLTMMXAFSNV-YHEWWZFRSA-N

名称和登记号

名称

• IUPAC标准名: [(2R)-3-carboxy-2-[(5-carboxypentanoyl)oxy]propyl](^1^3C)methyldimethylazanium chloride
• IUPAC传统名: [(2R)-3-carboxy-2-[(5-carboxypentanoyl)oxy]propyl](^1^3C)methyldimethylazanium chloride
• 别名: Adipoyl-L-carnitine-(methyl -13C, d3) hydrochloride

登记号

• MDL号: MFCD19687003
• PubChem SID: 162230694
• PubChem CID: 71309799

理论计算性质

• Acid pKa: 3.6813657
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1003275
• LogD (pH = 7.4): -5.8561153
• Log P: -3.7323806
• 摩尔折射率: 81.895 cm^3
• 极化性: 28.079165 Å^3
• 极化表面积: 100.9 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 质量偏移: M+4

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 95% (CP)
• 同位素纯度: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 329.73 by atom % calculation
• Empirical Formula (Hill Notation): 13CC12H20D3NO6 HCl

详细说明

Sigma Aldrich - 738824

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.