3-bromo-1,8-naphthyridin-4-amine

• ChemBase ID: 114013
• Molecular Formular: C8H6BrN3
• Molecular Mass: 224.05734
• Monoisotopic Mass: 222.97450921
• SMILES: c12c(c(cnc1nccc2)Br)N
• Canonical SMILES: Brc1cnc2c(c1N)cccn2
• InChI: InChI=1S/C8H6BrN3/c9-6-4-12-8-5(7(6)10)2-1-3-11-8/h1-4H,(H2,10,11,12)
• InChIKey: NZTHZLLNGXDRCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1,8-naphthyridin-4-amine
• IUPAC Traditional name: 3-bromo-1,8-naphthyridin-4-amine
• Synonyms: 3-bromo-1,8-naphthyridin-4-amine

Database IDs

• MDL Number: MFCD16652619
• PubChem SID: 162099605
• PubChem CID: 12543209

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1769516
• LogD (pH = 7.4): 1.1780453
• Log P: 1.1780592
• Molar Refractivity: 51.7184 cm^3
• Polarizability: 19.302202 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.209

Product Information

• Purity: 95+%