6-bromo-5,7-dimethyl-1,2,3,4-tetrahydro-1,8-naphthyridine

• ChemBase ID: 114018
• Molecular Formular: C10H13BrN2
• Molecular Mass: 241.12762
• Monoisotopic Mass: 240.02621043
• SMILES: c12nc(c(c(c1CCCN2)C)Br)C
• Canonical SMILES: Cc1nc2NCCCc2c(c1Br)C
• InChI: InChI=1S/C10H13BrN2/c1-6-8-4-3-5-12-10(8)13-7(2)9(6)11/h3-5H2,1-2H3,(H,12,13)
• InChIKey: AJJRQDRKERDWHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13705329
• PubChem SID: 162098872
• PubChem CID: 11264969

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3390132
• LogD (pH = 7.4): 2.5777647
• Log P: 2.7208104
• Molar Refractivity: 59.5745 cm^3
• Polarizability: 21.6055 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.423

Product Information

• Purity: 95+%