5-bromoquinolin-8-amine hydrochloride

• ChemBase ID: 30089
• Molecular Formular: C9H8BrClN2
• Molecular Mass: 259.53022
• Monoisotopic Mass: 257.95593795
• SMILES: c12c(nccc2)c(ccc1Br)N.Cl
• Canonical SMILES: Brc1ccc(c2c1cccn2)N.Cl
• InChI: InChI=1S/C9H7BrN2.ClH/c10-7-3-4-8(11)9-6(7)2-1-5-12-9;/h1-5H,11H2;1H
• InChIKey: PXRMUKRCAFQNLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromoquinolin-8-amine hydrochloride
• IUPAC Traditional name: 5-bromoquinolin-8-amine hydrochloride
• Synonyms: 5-Bromo-quinolin-8-ylamine hydrochloride

Database IDs

• CAS Number: 297760-76-0
• MDL Number: MFCD00457010
• PubChem SID: 160993396
• PubChem CID: 16192748

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false