(3R)-3-[(4-carboxy-3-methylbutanoyl)oxy]-4-[(13C)methyldimethylazaniumyl]butanoate hydrochloride

• ChemBase编号: 136474
• 分子式: C13H24ClNO6
• 平均质量: 326.77841484
• 单一同位素质量: 326.13257001
• SMILES: CC(CC(=O)O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)[13CH3].Cl
• Canonical SMILES: O=C(O[C@@H](C[N+](C)(C)[13CH3])CC(=O)[O-])CC(CC(=O)O)C.Cl
• InChI: InChI=1S/C13H23NO6.ClH/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4;/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18);1H/t9?,10-;/m1./s1/i2+1
• InChIKey: AUYDMXVJGDGHRP-PPGNUACGSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-[(4-carboxy-3-methylbutanoyl)oxy]-4-[(^1^3C)methyldimethylazaniumyl]butanoate hydrochloride
• IUPAC传统名: (3R)-3-[(4-carboxy-3-methylbutanoyl)oxy]-4-[(^1^3C)methyldimethylammonio]butanoate hydrochloride
• 别名: 3-Methylglutaryl-L-carnitine-(methyl-13C,d3) hydrochloride

登记号

• MDL号: MFCD19686997
• PubChem SID: 162230744
• PubChem CID: 71309842

理论计算性质

• Acid pKa: 3.4232354
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.359078
• LogD (pH = 7.4): -6.0944004
• Log P: -3.8899302
• 摩尔折射率: 92.6797 cm^3
• 极化性: 27.963707 Å^3
• 极化表面积: 103.73 Å^2
• 可自由旋转的化学键: 10
• 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

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338

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): 13CC12H21D3NO6Cl

详细说明

Sigma Aldrich - 738816

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.