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

• ChemBase编号: 136295
• 分子式: C23H46ClNO4
• 平均质量: 436.06864
• 单一同位素质量: 435.31153664
• SMILES: C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCC.Cl
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)[O-].Cl
• InChI: InChI=1S/C23H45NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4;/h21H,5-20H2,1-4H3;1H/t21-;/m1./s1
• InChIKey: GAMKNLFIHBMGQT-ZMBIFBSDSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22419174
• PubChem SID: 162230565
• PubChem CID: 71309710

理论计算性质

• Acid pKa: 4.216764
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7858472
• LogD (pH = 7.4): 2.8038437
• Log P: 2.0335479
• 摩尔折射率: 137.0767 cm^3
• 极化性: 45.717808 Å^3
• 极化表面积: 66.43 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 166 °C(lit.)
• 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
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H319
• GHS警示性声明: 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 439.06 by atom % calculation
• Empirical Formula (Hill Notation): C23D3H43ClNO4

详细说明

Sigma Aldrich - 730920

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.