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

• ChemBase ID: 136335
• Molecular Formular: C15H30ClNO4
• Molecular Mass: 323.856
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-4-[(^2H₃)methyldimethylazaniumyl]-3-(octanoyloxy)butanoate hydrochloride
• IUPAC Traditional name: (3R)-4-[(^2H₃)methyldimethylammonio]-3-(octanoyloxy)butanoate hydrochloride
• Synonyms: Octanoyl-L-carnitine-(N-methyl-d3) hydrochloride

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 4.216764
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.77070206
• LogD (pH = 7.4): -0.75270545
• Log P: -1.5230014
• Molar Refractivity: 100.2687 cm^3
• Polarizability: 31.00557 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-43
• Safety Statements: 24-26-36/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 326.84 by atom % calculation
• Empirical Formula (Hill Notation): C15D3H27ClNO4

DETAILS

Sigma Aldrich - 730912

Packaging
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.