4-[(1R)-1-hydroxy-3-oxobutyl]pyridin-1-ium chloride

• ChemBase ID: 181499
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: [nH+]1ccc([C@@H](CC(=O)C)O)cc1.[Cl-]
• Canonical SMILES: O[C@@H](c1cc[nH+]cc1)CC(=O)C.[Cl-]
• InChI: InChI=1S/C9H11NO2.ClH/c1-7(11)6-9(12)8-2-4-10-5-3-8;/h2-5,9,12H,6H2,1H3;1H/t9-;/m1./s1
• InChIKey: HAQADUOTDTYCSC-SBSPUUFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R)-1-hydroxy-3-oxobutyl]pyridin-1-ium chloride
• IUPAC Traditional name: 4-[(1R)-1-hydroxy-3-oxobutyl]pyridin-1-ium chloride

Database IDs

• PubChem SID: 164237409
• PubChem CID: 44657350

CALCULATED PROPERTIES

• Acid pKa: 14.139052
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.010348097
• LogD (pH = 7.4): 0.09110607
• Log P: 0.09261226
• Molar Refractivity: 45.981 cm^3
• Polarizability: 17.719463 Å^3
• Polar Surface Area: 51.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-
• Classification: Derivatives & analogs of Natural Compounds