5-hydroxypyridine-2-carbaldehyde

• ChemBase ID: 89551
• Molecular Formular: C6H5NO2
• Molecular Mass: 123.1094
• Monoisotopic Mass: 123.03202841
• SMILES: n1cc(ccc1C=O)O
• Canonical SMILES: O=Cc1ccc(cn1)O
• InChI: InChI=1S/C6H5NO2/c8-4-5-1-2-6(9)3-7-5/h1-4,9H
• InChIKey: HSODMUBHOXGNNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxypyridine-2-carbaldehyde
• IUPAC Traditional name: 5-hydroxypyridine-2-carbaldehyde
• Synonyms: 5-Hydroxypicolinaldehyde; 5-hydroxypyridine-2-carbaldehyde; 5-Hydroxypicolinaldehyde; 2-Formyl-5-hydroxypyridine; 5-Hydroxypyridine-2-carboxaldehyde

Database IDs

• CAS Number: 31191-08-9
• MDL Number: MFCD10697538
• PubChem SID: 162076428
• PubChem CID: 278389

CALCULATED PROPERTIES

• Acid pKa: 6.6557274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80674106
• LogD (pH = 7.4): 0.069337964
• Log P: 0.8390535
• Molar Refractivity: 32.0808 cm^3
• Polarizability: 11.963841 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.094

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 95%; 95+%; 98%