[(2R)-3-carboxy-2-[(5-carboxypentanoyl)oxy]propyl](13C)methyldimethylazanium chloride

• ChemBase ID: 136424
• Molecular Formular: C13H24ClNO6
• Molecular Mass: 326.77841484
• Monoisotopic Mass: 326.13257001
• SMILES: C[N+](C)([13CH3])C[C@@H](CC(=O)O)OC(=O)CCCCC(=O)O.[Cl-]
• Canonical SMILES: OC(=O)CCCCC(=O)O[C@@H](C[N+](C)(C)[13CH3])CC(=O)O.[Cl-]
• InChI: InChI=1S/C13H23NO6.ClH/c1-14(2,3)9-10(8-12(17)18)20-13(19)7-5-4-6-11(15)16;/h10H,4-9H2,1-3H3,(H-,15,16,17,18);1H/t10-;/m1./s1/i1+1
• InChIKey: PADCLTMMXAFSNV-YHEWWZFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-3-carboxy-2-[(5-carboxypentanoyl)oxy]propyl](^1^3C)methyldimethylazanium chloride
• IUPAC Traditional name: [(2R)-3-carboxy-2-[(5-carboxypentanoyl)oxy]propyl](^1^3C)methyldimethylazanium chloride
• Synonyms: Adipoyl-L-carnitine-(methyl -13C, d3) hydrochloride

Database IDs

• MDL Number: MFCD19687003
• PubChem SID: 162230694
• PubChem CID: 71309799

CALCULATED PROPERTIES

• Acid pKa: 3.6813657
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.1003275
• LogD (pH = 7.4): -5.8561153
• Log P: -3.7323806
• Molar Refractivity: 81.895 cm^3
• Polarizability: 28.079165 Å^3
• Polar Surface Area: 100.9 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• German water hazard class: 3

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): 13CC12H20D3NO6 HCl

DETAILS

Sigma Aldrich - 738824

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.