3-iodo-2-methoxy-5-methyl-1,6-naphthyridine

• ChemBase ID: 113034
• Molecular Formular: C10H9IN2O
• Molecular Mass: 300.09573
• Monoisotopic Mass: 299.97596092
• SMILES: n1c(c(cc2c1ccnc2C)I)OC
• Canonical SMILES: COc1nc2ccnc(c2cc1I)C
• InChI: InChI=1S/C10H9IN2O/c1-6-7-5-8(11)10(14-2)13-9(7)3-4-12-6/h3-5H,1-2H3
• InChIKey: HLKGEJWYNOHKTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-2-methoxy-5-methyl-1,6-naphthyridine
• IUPAC Traditional name: 3-iodo-2-methoxy-5-methyl-1,6-naphthyridine
• Synonyms: 3-iodo-2-methoxy-5-methyl-1,6-naphthyridine

Database IDs

• PubChem SID: 162106849
• PubChem CID: 71300239

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3892329
• LogD (pH = 7.4): 2.4100564
• Log P: 2.4103289
• Molar Refractivity: 62.5531 cm^3
• Polarizability: 25.40813 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176 °C

Product Information

• Purity: >97%