(3R)-3-(butanoyloxy)-4-[(2H3)methyldimethylazaniumyl]butanoate hydrochloride

• ChemBase编号: 136531
• 分子式: C11H22ClNO4
• 平均质量: 267.74968
• 单一同位素质量: 267.12373587
• SMILES: C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCC.Cl
• Canonical SMILES: CCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)[O-].Cl
• InChI: InChI=1S/C11H21NO4.ClH/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4;/h9H,5-8H2,1-4H3;1H/t9-;/m1./s1
• InChIKey: SRYJSBLNSDMCEA-SBSPUUFOSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-(butanoyloxy)-4-[(^2H₃)methyldimethylazaniumyl]butanoate hydrochloride
• IUPAC传统名: (3R)-3-(butanoyloxy)-4-[(^2H₃)methyldimethylammonio]butanoate hydrochloride
• 别名: Butyryl-L-carnitine-(N-methyl-d3) hydrochloride

登记号

• MDL号: MFCD22419170
• PubChem SID: 162230801
• PubChem CID: 71309893

理论计算性质

• Acid pKa: 4.2689238
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.551227
• LogD (pH = 7.4): -2.5310104
• Log P: -3.3012762
• 摩尔折射率: 81.8647 cm^3
• 极化性: 23.673868 Å^3
• 极化表面积: 66.43 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+3

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
• GHS警示性声明: P305 + P351 + P338
• 保存温度: 2-8°C

产品相关信息

• 纯度: 98% (CP)
• 同位素纯度: 99 atom % D
• Mol. Weight: mol wt 270.74 by atom % calculation
• Empirical Formula (Hill Notation): C11D3H19ClNO4

详细说明

Sigma Aldrich - 730890

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.