3-hydroxy-4-(trimethylazaniumyl)butanoate

• ChemBase ID: 126431
• Molecular Formular: C7H15NO3
• Molecular Mass: 161.1989
• Monoisotopic Mass: 161.10519335
• SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
• Canonical SMILES: OC(C[N+](C)(C)C)CC(=O)[O-]
• InChI: InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3
• InChIKey: PHIQHXFUZVPYII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-(trimethylazaniumyl)butanoate
• IUPAC Traditional name: carnitine
• Synonyms: Carnitine

Database IDs

• CAS Number: 541-15-1
• PubChem SID: 162220765
• PubChem CID: 288
• CHEBI ID: 17126
• ATC CODE: A16AA01
• CHEMBL: 172513
• Chemspider ID: 282
• DrugBank ID: DB00583
• KEGG ID: C00318
• Unique Ingredient Identifier: 0G389FZZ9M
• Wikipedia Title: Carnitine

CALCULATED PROPERTIES

• Acid pKa: 4.1961756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.134386
• LogD (pH = 7.4): -4.1171994
• Log P: -4.887506
• Molar Refractivity: 63.4853 cm^3
• Polarizability: 16.164734 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: oral and iv
• Bioavailability: < 10%
• Excretion: Urine (> 95%)
• Metabolism: slightly
• Protein Bound: None