6-bromo-3-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine

• ChemBase ID: 114019
• Molecular Formular: C9H11BrN2
• Molecular Mass: 227.10104
• Monoisotopic Mass: 226.01056036
• SMILES: c12NCC(Cc2cc(cn1)Br)C
• Canonical SMILES: CC1Cc2cc(Br)cnc2NC1
• InChI: InChI=1S/C9H11BrN2/c1-6-2-7-3-8(10)5-12-9(7)11-4-6/h3,5-6H,2,4H2,1H3,(H,11,12)
• InChIKey: WFNARPRWIPKUJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine
• IUPAC Traditional name: 3-bromo-6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridine
• Synonyms: 6-bromo-3-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine

Database IDs

• MDL Number: MFCD13705325
• PubChem SID: 162099160
• PubChem CID: 45496218

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2597244
• LogD (pH = 7.4): 2.43812
• Log P: 2.4409916
• Molar Refractivity: 54.4134 cm^3
• Polarizability: 19.928946 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.266

Product Information

• Purity: 95+%