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

• ChemBase编号: 136335
• 分子式: C15H30ClNO4
• 平均质量: 323.856
• 单一同位素质量: 323.18633613
• SMILES: C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCCCCC.Cl
• Canonical SMILES: CCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)[O-].Cl
• InChI: InChI=1S/C15H29NO4.ClH/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4;/h13H,5-12H2,1-4H3;1H/t13-;/m1./s1
• InChIKey: MYMFUYYXIJGKKU-BTQNPOSSSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22419179
• PubChem SID: 162230605
• PubChem CID: 71309738

理论计算性质

• Acid pKa: 4.216764
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.77070206
• LogD (pH = 7.4): -0.75270545
• Log P: -1.5230014
• 摩尔折射率: 100.2687 cm^3
• 极化性: 31.00557 Å^3
• 极化表面积: 66.43 Å^2
• 可自由旋转的化学键: 12
• 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: 36-43
• 安全公开号: 24-26-36/39
• 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 326.84 by atom % calculation
• Empirical Formula (Hill Notation): C15D3H27ClNO4

详细说明

Sigma Aldrich - 730912

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.