1,8-naphthyridine-2-carbaldehyde

• ChemBase ID: 24615
• Molecular Formular: C9H6N2O
• Molecular Mass: 158.15674
• Monoisotopic Mass: 158.04801282
• SMILES: n1c2ncccc2ccc1C=O
• Canonical SMILES: O=Cc1ccc2c(n1)nccc2
• InChI: InChI=1S/C9H6N2O/c12-6-8-4-3-7-2-1-5-10-9(7)11-8/h1-6H
• InChIKey: TXEQVJDZTRPUKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-naphthyridine-2-carbaldehyde
• IUPAC Traditional name: 1,8-naphthyridine-2-carbaldehyde
• Synonyms: [1,8]naphthyridine-2-carbaldehyde; 1,8-Naphthyridine-2-carbaldehyde

Database IDs

• CAS Number: 64379-45-9
• MDL Number: MFCD04971934
• PubChem SID: 160987922
• PubChem CID: 2050090

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6252756
• LogD (pH = 7.4): 1.625278
• Log P: 1.625278
• Molar Refractivity: 45.594 cm^3
• Polarizability: 17.275736 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.976

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%