pyridine-4-carbaldehyde hydrate

• ChemBase ID: 111160
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: O.O=Cc1ccncc1
• Canonical SMILES: O=Cc1ccncc1.O
• InChI: InChI=1S/C6H5NO.H2O/c8-5-6-1-3-7-4-2-6;/h1-5H;1H2
• InChIKey: UPQHAQDWUMOSRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-4-carbaldehyde hydrate
• IUPAC Traditional name: 4-formylpyridine hydrate
• Synonyms: PYRIDINE-4-ALDEHYDE HYDRATE

Database IDs

• PubChem SID: 162106473
• PubChem CID: 25022114

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.46615183
• LogD (pH = 7.4): 0.46805143
• Log P: 0.46807572
• Molar Refractivity: 30.4851 cm^3
• Polarizability: 11.323382 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true