3-bromo-7-chloro-2,4-dimethyl-1,8-naphthyridine

• ChemBase ID: 113985
• Molecular Formular: C10H8BrClN2
• Molecular Mass: 271.54092
• Monoisotopic Mass: 269.95593795
• SMILES: c12nc(c(c(c2ccc(n1)Cl)C)Br)C
• Canonical SMILES: Clc1ccc2c(n1)nc(c(c2C)Br)C
• InChI: InChI=1S/C10H8BrClN2/c1-5-7-3-4-8(12)14-10(7)13-6(2)9(5)11/h3-4H,1-2H3
• InChIKey: PDIAQTYGDVPIQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-7-chloro-2,4-dimethyl-1,8-naphthyridine
• IUPAC Traditional name: 3-bromo-7-chloro-2,4-dimethyl-1,8-naphthyridine
• Synonyms: 3-Bromo-7-chloro-2,4-dimethyl-1,8-naphthyridine

Database IDs

• MDL Number: MFCD09863855
• PubChem SID: 162098867
• PubChem CID: 42064962

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4759963
• LogD (pH = 7.4): 3.4759986
• Log P: 3.4759986
• Molar Refractivity: 62.5168 cm^3
• Polarizability: 23.643002 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.434

Product Information

• Purity: 95+%