(3-carboxy-2-hydroxypropyl)tris(2H3)methylazanium chloride

• ChemBase编号: 136503
• 分子式: C7H16ClNO3
• 平均质量: 197.65984
• 单一同位素质量: 197.08187106
• SMILES: C[N+](CC(CC(=O)O)O)(C)C.[Cl-]
• Canonical SMILES: OC(C[N+](C)(C)C)CC(=O)O.[Cl-]
• InChI: InChI=1S/C7H15NO3.ClH/c1-8(2,3)5-6(9)4-7(10)11;/h6,9H,4-5H2,1-3H3;1H
• InChIKey: JXXCENBLGFBQJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-carboxy-2-hydroxypropyl)tris(^2H₃)methylazanium chloride
• IUPAC传统名: (3-carboxy-2-hydroxypropyl)tris(^2H₃)methylazanium chloride
• 别名: DL-Carnitine-(trimethyl-d9) hydrochloride; 3-Carboxy-2-hydroxy-N,N,N-(trimethyl-d9)-1-propanaminium Chloride; (3-Carboxy-2-hydroxypropyl)(trimethyl-d9)ammonium Chloride; Aplegin-d9; Bicarnesine-d9; (+/-)-Carnitine Chloride; dl Carnitine-d9 Chloride

登记号

• CAS号: 1219386-75-0
• MDL号: MFCD03428232
• PubChem SID: 162230773
• PubChem CID: 45038579

理论计算性质

• Acid pKa: 4.1961756
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.134386
• LogD (pH = 7.4): -4.1171994
• Log P: -4.887506
• 摩尔折射率: 52.6482 cm^3
• 极化性: 16.279417 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Ethanol; Water
• 外观: Off-White Solid
• 熔点: 197°C (dec.)
• 质量偏移: M+9

安全信息

• 保存条件: Hygroscopic, Refrigerator, Under Inert Atmosphere
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 1
• 危险公开号: 36/37/38
• 安全公开号: 26-36/37/39
• 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: 98% (CP)
• 同位素纯度: 99 atom % D
• Mol. Weight: mol wt 206.63 by atom % calculation
• Empirical Formula (Hill Notation): C7D9H7ClNO3

详细说明

Sigma Aldrich - 729868

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.

Toronto Research Chemicals - C184102

Vitamin (enzyme cofactor). Essential cofactor of fatty acid metabolism; required for the transport of fatty acids through the inner mitochondrial membrane. Synthetized primarily in the liver and kidney; highest concentrations found in heart and skeletal m

参考文献

• Mitchell, M.E., et al.: Am. J. Clin. Nutr., 31, 293 (1978)
• Lango, R., et al.: Cardiovasc. Res., 51, 21 (1978)
• Vaz, F.M., et al.: Biochem. J., et al.: 361, 417 (1978)
• Karlic, H., et al.: Nutrition, 20, 709 (1978)