1,4-dihydro-1,6-naphthyridin-4-one

• ChemBase ID: 61747
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: c12c(=O)cc[nH]c1ccnc2
• Canonical SMILES: O=c1cc[nH]c2c1cncc2
• InChI: InChI=1S/C8H6N2O/c11-8-2-4-10-7-1-3-9-5-6(7)8/h1-5H,(H,10,11)
• InChIKey: WFLDCLHOLPDVCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dihydro-1,6-naphthyridin-4-one
• IUPAC Traditional name: 1H-1,6-naphthyridin-4-one
• Synonyms: 1,4-Dihydro-1,6-naphthyridin-4-one

Database IDs

• CAS Number: 72754-01-9
• MDL Number: MFCD02684596; MFCD01101440
• PubChem SID: 162027488
• PubChem CID: 4089055

CALCULATED PROPERTIES

• Acid pKa: 10.193602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60391825
• LogD (pH = 7.4): 0.7295384
• Log P: 0.73225754
• Molar Refractivity: 42.8618 cm^3
• Polarizability: 15.174098 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 297 - 299 °C; 297-299°C
• Hydrophobicity(logP): -0.901

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 95%