[(2S)-2-hydroxy-4-(2-methylpropoxy)-4-oxobutyl]trimethylazanium chloride

• ChemBase ID: 163823
• Molecular Formular: C11H24ClNO3
• Molecular Mass: 253.76616
• Monoisotopic Mass: 253.14447131
• SMILES: O(C(=O)C[C@@H](C[N+](C)(C)C)O)CC(C)C.[Cl-]
• Canonical SMILES: CC(COC(=O)C[C@@H](C[N+](C)(C)C)O)C.[Cl-]
• InChI: InChI=1S/C11H24NO3.ClH/c1-9(2)8-15-11(14)6-10(13)7-12(3,4)5;/h9-10,13H,6-8H2,1-5H3;1H/q+1;/p-1/t10-;/m0./s1
• InChIKey: KIMBCAKLXFMXLT-PPHPATTJSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-2-hydroxy-4-(2-methylpropoxy)-4-oxobutyl]trimethylazanium chloride
• IUPAC Traditional name: [(2S)-2-hydroxy-4-(2-methylpropoxy)-4-oxobutyl]trimethylazanium chloride
• Synonyms: (S)-2-Hydroxy-N,N,N-trimethyl-4-(2-methylpropoxy)-4-oxo-1-butanaminium Chloride; (S)-Carnitine Isobutylester, Chloride Salt

Database IDs

• CAS Number: 161886-61-9
• PubChem SID: 162257958
• PubChem CID: 46783650

CALCULATED PROPERTIES

• Acid pKa: 13.237571
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4973087
• LogD (pH = 7.4): -3.4972968
• Log P: -3.4973087
• Molar Refractivity: 71.1615 cm^3
• Polarizability: 23.849905 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol; Water
• Apperance: White Solid
• Melting Point: Low Melting Solid

Safety Information

• Storage Condition: -20°C Freezer