5-bromo-1,7-naphthyridin-8-amine

• ChemBase ID: 113992
• Molecular Formular: C8H6BrN3
• Molecular Mass: 224.05734
• Monoisotopic Mass: 222.97450921
• SMILES: c12c(c(cnc1N)Br)cccn2
• Canonical SMILES: Brc1cnc(c2c1cccn2)N
• InChI: InChI=1S/C8H6BrN3/c9-6-4-12-8(10)7-5(6)2-1-3-11-7/h1-4H,(H2,10,12)
• InChIKey: NGCIOHWBZLIGLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,7-naphthyridin-8-amine
• IUPAC Traditional name: 5-bromo-1,7-naphthyridin-8-amine
• Synonyms: 5-Bromo-[1,7]naphthyridin-8-ylamine

Database IDs

• CAS Number: 67967-17-3
• MDL Number: MFCD09863859
• PubChem SID: 162098930
• PubChem CID: 12441411

CALCULATED PROPERTIES

• Acid pKa: 19.158396
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4384924
• LogD (pH = 7.4): 1.4473975
• Log P: 1.4475123
• Molar Refractivity: 50.4591 cm^3
• Polarizability: 19.92758 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.59753

Product Information

• Purity: 95+%