benzo[h]1,6-naphthyridine-5-carbaldehyde

• ChemBase ID: 101749
• Molecular Formular: C13H8N2O
• Molecular Mass: 208.21542
• Monoisotopic Mass: 208.06366289
• SMILES: n1c(c2c(c3c1cccc3)nccc2)C=O
• Canonical SMILES: O=Cc1nc2ccccc2c2c1cccn2
• InChI: InChI=1S/C13H8N2O/c16-8-12-10-5-3-7-14-13(10)9-4-1-2-6-11(9)15-12/h1-8H
• InChIKey: PNCCXVYVMZWAQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzo[h]1,6-naphthyridine-5-carbaldehyde
• IUPAC Traditional name: benzo[h]1,6-naphthyridine-5-carbaldehyde
• Synonyms: benzo[h][1,6]naphthyridine-5-carbaldehyde

Database IDs

• CAS Number: 69164-27-8
• MDL Number: MFCD03085770
• PubChem SID: 162087145
• PubChem CID: 818239

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6755247
• LogD (pH = 7.4): 2.6755996
• Log P: 2.6756005
• Molar Refractivity: 60.0994 cm^3
• Polarizability: 25.572645 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.194

Product Information

• Purity: 95%; 95+%