5-bromoquinolin-8-amine

• ChemBase ID: 114900
• Molecular Formular: C9H7BrN2
• Molecular Mass: 223.06928
• Monoisotopic Mass: 221.97926023
• SMILES: c12c(nccc2)c(ccc1Br)N
• Canonical SMILES: Brc1ccc(c2c1cccn2)N
• InChI: InChI=1S/C9H7BrN2/c10-7-3-4-8(11)9-6(7)2-1-5-12-9/h1-5H,11H2
• InChIKey: GEABITRRZOHARP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromoquinolin-8-amine
• IUPAC Traditional name: 5-bromoquinolin-8-amine
• Synonyms: 5-Bromoquinolin-8-amine; 5-bromo-8-quinolinamine

Database IDs

• CAS Number: 53472-18-7
• MDL Number: MFCD01571832
• PubChem SID: 162101085
• PubChem CID: 613829

CALCULATED PROPERTIES

• Acid pKa: 19.656301
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.067403
• LogD (pH = 7.4): 2.0706851
• Log P: 2.070727
• Molar Refractivity: 52.3025 cm^3
• Polarizability: 20.771671 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.23

Product Information

• Purity: 95+%