{3-carboxy-2-[(3-methylbutanoyl)oxy]propyl}tris(2H3)methylazanium chloride

• ChemBase编号: 136334
• 分子式: C12H24ClNO4
• 平均质量: 281.77626
• 单一同位素质量: 281.13938593
• SMILES: C[N+](CC(CC(=O)O)OC(=O)CC(C)C)(C)C.[Cl-]
• Canonical SMILES: CC(CC(=O)OC(C[N+](C)(C)C)CC(=O)O)C.[Cl-]
• InChI: InChI=1S/C12H23NO4.ClH/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5;/h9-10H,6-8H2,1-5H3;1H
• InChIKey: HWDFIOSIRGUUSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-carboxy-2-[(3-methylbutanoyl)oxy]propyl}tris(^2H₃)methylazanium chloride
• IUPAC传统名: {3-carboxy-2-[(3-methylbutanoyl)oxy]propyl}tris(^2H₃)methylazanium chloride
• 别名: Isovaleryl-DL-carnitine-(N,N,N-trimethyl-d9) hydrochloride

登记号

• MDL号: MFCD08705117
• PubChem SID: 162230604
• PubChem CID: 71309736

理论计算性质

• Acid pKa: 4.3428545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.267862
• LogD (pH = 7.4): -2.2440407
• Log P: -3.014257
• 摩尔折射率: 75.5762 cm^3
• 极化性: 25.617636 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 质量偏移: M+9

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: 36-43
• 安全公开号: 26-36/37
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H317-H319
• GHS警示性声明: P280-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 290.74 by atom % calculation
• Empirical Formula (Hill Notation): C12D9H15ClNO4

详细说明

Sigma Aldrich - 730904

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.