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

• ChemBase ID: 71274
• Molecular Formular: C10H9BrN2O
• Molecular Mass: 253.09526
• Monoisotopic Mass: 251.98982492
• SMILES: n1c(c(cc2c1ccnc2C)Br)OC
• Canonical SMILES: COc1nc2ccnc(c2cc1Br)C
• InChI: InChI=1S/C10H9BrN2O/c1-6-7-5-8(11)10(14-2)13-9(7)3-4-12-6/h3-5H,1-2H3
• InChIKey: VPIFKCOPBQCZGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22375452
• PubChem SID: 162036864
• PubChem CID: 66545157

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2290769
• LogD (pH = 7.4): 2.249865
• Log P: 2.250137
• Molar Refractivity: 56.8134 cm^3
• Polarizability: 23.073479 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128 °C; 126-128°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%