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

• ChemBase ID: 113011
• Molecular Formular: C9H7IN2O
• Molecular Mass: 286.06915
• Monoisotopic Mass: 285.96031085
• SMILES: [nH]1c(=O)c(cc2c1ccnc2C)I
• Canonical SMILES: O=c1[nH]c2ccnc(c2cc1I)C
• InChI: InChI=1S/C9H7IN2O/c1-5-6-4-7(10)9(13)12-8(6)2-3-11-5/h2-4H,1H3,(H,12,13)
• InChIKey: ZDGRMUYBFGNPMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-5-methyl-1,2-dihydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3-iodo-5-methyl-1H-1,6-naphthyridin-2-one
• Synonyms: 3-iodo-5-methyl-1,2-dihydro-1,6-naphthyridin-2-one

Database IDs

• PubChem SID: 162106893
• PubChem CID: 71300247

CALCULATED PROPERTIES

• Acid pKa: 12.527193
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.81696314
• LogD (pH = 7.4): 1.473203
• Log P: 1.4965255
• Molar Refractivity: 61.0628 cm^3
• Polarizability: 22.131968 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 263 °C

Product Information

• Purity: >97%