2-oxo-1,2-dihydro-1,8-naphthyridine-3-carbonitrile

• ChemBase ID: 54733
• Molecular Formular: C9H5N3O
• Molecular Mass: 171.1555
• Monoisotopic Mass: 171.0432618
• SMILES: c1(c(=O)[nH]c2c(c1)cccn2)C#N
• Canonical SMILES: N#Cc1cc2cccnc2[nH]c1=O
• InChI: InChI=1S/C9H5N3O/c10-5-7-4-6-2-1-3-11-8(6)12-9(7)13/h1-4H,(H,11,12,13)
• InChIKey: HUWKQMRNPHUGMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1,2-dihydro-1,8-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-oxo-1H-1,8-naphthyridine-3-carbonitrile
• Synonyms: 3-Cyano-1,2-dihydro-2-oxo-1,8-naphthyridine; 1,2-Dihydro-2-oxo-1,8-naphthyridine-3-carbonitrile 95+%; 2-Oxo-1,2-dihydro-1,8-naphthyridine-3-carbonitrile

Database IDs

• CAS Number: 60467-72-3
• MDL Number: MFCD18803535
• PubChem SID: 162059496
• PubChem CID: 11344253

CALCULATED PROPERTIES

• Acid pKa: 11.495194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7789086
• LogD (pH = 7.4): 0.7856652
• Log P: 0.7857861
• Molar Refractivity: 48.4894 cm^3
• Polarizability: 16.957575 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; >300°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant
• TSCA Listed: false

Product Information

• Purity: >95%