3-hydroxypyridine-2-carbaldehyde

• ChemBase ID: 15013
• Molecular Formular: C6H5NO2
• Molecular Mass: 123.1094
• Monoisotopic Mass: 123.03202841
• SMILES: c1cnc(c(c1)O)C=O
• Canonical SMILES: O=Cc1ncccc1O
• InChI: InChI=1S/C6H5NO2/c8-4-5-6(9)2-1-3-7-5/h1-4,9H
• InChIKey: ICDSWZBXIZCMHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxypyridine-2-carbaldehyde
• IUPAC Traditional name: 3-hydroxypyridine-2-carbaldehyde
• Synonyms: 3-Hydroxypyridine-2-carboxaldehyde; 3-Hydroxy-pyridine-2-carbaldehyde

Database IDs

• CAS Number: 1849-55-4
• MDL Number: MFCD06245505
• PubChem SID: 160978320
• PubChem CID: 2737332

CALCULATED PROPERTIES

• Acid pKa: 7.724908
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4739431
• LogD (pH = 7.4): 1.3249055
• Log P: 1.4890535
• Molar Refractivity: 32.0808 cm^3
• Polarizability: 11.965735 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-82°C; 80-82°C(sub)
• Boiling Point: 96-100°C/30mm
• Partition Coefficient: 0.252

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%