3-bromo-2,4-dimethyl-1,8-naphthyridine

• ChemBase ID: 113998
• Molecular Formular: C10H9BrN2
• Molecular Mass: 237.09586
• Monoisotopic Mass: 235.9949103
• SMILES: n1c2c(c(c(c1C)Br)C)cccn2
• Canonical SMILES: Cc1nc2ncccc2c(c1Br)C
• InChI: InChI=1S/C10H9BrN2/c1-6-8-4-3-5-12-10(8)13-7(2)9(6)11/h3-5H,1-2H3
• InChIKey: GICYHTGGELQYMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2,4-dimethyl-1,8-naphthyridine
• IUPAC Traditional name: 3-bromo-2,4-dimethyl-1,8-naphthyridine
• Synonyms: 3-Bromo-2,4-dimethyl-1,8-naphthyridine

Database IDs

• MDL Number: MFCD09863865
• PubChem SID: 162100563
• PubChem CID: 42281372

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6517675
• LogD (pH = 7.4): 2.6517766
• Log P: 2.6517768
• Molar Refractivity: 56.6507 cm^3
• Polarizability: 21.63338 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.437

Product Information

• Purity: 95+%