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

• ChemBase编号: 136296
• 分子式: C21H42ClNO4
• 平均质量: 408.01548
• 单一同位素质量: 407.28023651
• SMILES: C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCCCCCCCCCCC.Cl
• Canonical SMILES: CCCCCCCCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)[O-].Cl
• InChI: InChI=1S/C21H41NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4;/h19H,5-18H2,1-4H3;1H/t19-;/m1./s1
• InChIKey: TWGWHMYOGIGWDM-FSRHSHDFSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22419184
• PubChem SID: 162230566
• PubChem CID: 71309712

理论计算性质

• Acid pKa: 4.216764
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8967099
• LogD (pH = 7.4): 1.9147065
• Log P: 1.1444105
• 摩尔折射率: 127.8747 cm^3
• 极化性: 42.036015 Å^3
• 极化表面积: 66.43 Å^2
• 可自由旋转的化学键: 18
• 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: 43
• 安全公开号: 24
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H317
• GHS警示性声明: P280

产品相关信息

• 纯度: 98% (CP)
• 同位素纯度: 99 atom % D
• Mol. Weight: mol wt 411.00 by atom % calculation
• Empirical Formula (Hill Notation): C21D3H39ClNO4

详细说明

Sigma Aldrich - 730939

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.