(3R)-3-[(4-carboxy-3-methylbutanoyl)oxy]-4-[(13C)methyldimethylazaniumyl]butanoate hydrochloride

• ChemBase ID: 136474
• Molecular Formular: C13H24ClNO6
• Molecular Mass: 326.77841484
• Monoisotopic Mass: 326.13257001
• SMILES: CC(CC(=O)O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)[13CH3].Cl
• Canonical SMILES: O=C(O[C@@H](C[N+](C)(C)[13CH3])CC(=O)[O-])CC(CC(=O)O)C.Cl
• InChI: InChI=1S/C13H23NO6.ClH/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4;/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18);1H/t9?,10-;/m1./s1/i2+1
• InChIKey: AUYDMXVJGDGHRP-PPGNUACGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-[(4-carboxy-3-methylbutanoyl)oxy]-4-[(^1^3C)methyldimethylazaniumyl]butanoate hydrochloride
• IUPAC Traditional name: (3R)-3-[(4-carboxy-3-methylbutanoyl)oxy]-4-[(^1^3C)methyldimethylammonio]butanoate hydrochloride
• Synonyms: 3-Methylglutaryl-L-carnitine-(methyl-13C,d3) hydrochloride

Database IDs

• MDL Number: MFCD19686997
• PubChem SID: 162230744
• PubChem CID: 71309842

CALCULATED PROPERTIES

• Acid pKa: 3.4232354
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.359078
• LogD (pH = 7.4): -6.0944004
• Log P: -3.8899302
• Molar Refractivity: 92.6797 cm^3
• Polarizability: 27.963707 Å^3
• Polar Surface Area: 103.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 329.73 by atom % calculation
• Empirical Formula (Hill Notation): 13CC12H21D3NO6Cl

DETAILS

Sigma Aldrich - 738816

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.