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

• ChemBase ID: 45177
• Molecular Formular: C9H6BrClN2
• Molecular Mass: 257.51434
• Monoisotopic Mass: 255.94028788
• SMILES: n1c(c(cc2c1ccnc2C)Br)Cl
• Canonical SMILES: Brc1cc2c(C)nccc2nc1Cl
• InChI: InChI=1S/C9H6BrClN2/c1-5-6-4-7(10)9(11)13-8(6)2-3-12-5/h2-4H,1H3
• InChIKey: GMTHTAXIHZGRRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13193079
• PubChem SID: 162049940
• PubChem CID: 45588067

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6172833
• LogD (pH = 7.4): 2.6373107
• Log P: 2.6375728
• Molar Refractivity: 55.9028 cm^3
• Polarizability: 22.528263 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125 °C; 123-125°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%