4-hydroxy-5-methoxypyridine-2-carbaldehyde

• ChemBase ID: 45135
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(c(cnc(c1)C=O)OC)O
• Canonical SMILES: COc1cnc(cc1O)C=O
• InChI: InChI=1S/C7H7NO3/c1-11-7-3-8-5(4-9)2-6(7)10/h2-4H,1H3,(H,8,10)
• InChIKey: UVMABDMIQMSWRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-5-methoxypyridine-2-carbaldehyde
• IUPAC Traditional name: 4-hydroxy-5-methoxypyridine-2-carbaldehyde
• Synonyms: 4-Hydroxy-5-methoxy-2-pyridinecarbaldehyde; 4-hydroxy-5-methoxypyridine-2-carbaldehyde

Database IDs

• CAS Number: 204847-72-3
• MDL Number: MFCD12922688
• PubChem SID: 162049898
• PubChem CID: 15785598

CALCULATED PROPERTIES

• Acid pKa: 10.041081
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.68088704
• LogD (pH = 7.4): 0.68040025
• Log P: 0.68138224
• Molar Refractivity: 38.544 cm^3
• Polarizability: 14.515714 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 174 °C; 173-174°C
• Partition Coefficient: 0.244

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%