5-methyl-1,2-dihydro-1,6-naphthyridin-2-one

• ChemBase ID: 45234
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: [nH]1c2c(ccc1=O)c(ncc2)C
• Canonical SMILES: O=c1ccc2c([nH]1)ccnc2C
• InChI: InChI=1S/C9H8N2O/c1-6-7-2-3-9(12)11-8(7)4-5-10-6/h2-5H,1H3,(H,11,12)
• InChIKey: OCCZJXAHSUCJSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,2-dihydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: medorinone
• Synonyms: 5-Methyl[1,6]naphthyridin-2(1H)-one

Database IDs

• CAS Number: 88296-61-1
• MDL Number: MFCD00867139
• PubChem SID: 162049997
• PubChem CID: 5362132

CALCULATED PROPERTIES

• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 13.480853
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.22426258
• LogD (pH = 7.4): 0.48287952
• Log P: 0.51084006
• Molar Refractivity: 47.7138 cm^3
• Polarizability: 17.016575 Å^3

PROPERTIES

Physical Property

• Melting Point: 246 - 248 °C; 246-248°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%