3-bromoquinolin-4-amine

• ChemBase ID: 66742
• Molecular Formular: C9H7BrN2
• Molecular Mass: 223.06928
• Monoisotopic Mass: 221.97926023
• SMILES: n1cc(c(c2ccccc12)N)Br
• Canonical SMILES: Brc1cnc2c(c1N)cccc2
• InChI: InChI=1S/C9H7BrN2/c10-7-5-12-8-4-2-1-3-6(8)9(7)11/h1-5H,(H2,11,12)
• InChIKey: TYGUEEGQSYNEHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromoquinolin-4-amine
• IUPAC Traditional name: 3-bromoquinolin-4-amine
• Synonyms: 4-Amino-3-bromoquinoline

Database IDs

• CAS Number: 36825-36-2
• MDL Number: MFCD00234502
• PubChem SID: 162032478
• PubChem CID: 817331

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1110206
• LogD (pH = 7.4): 2.0042806
• Log P: 2.070727
• Molar Refractivity: 52.3025 cm^3
• Polarizability: 20.770628 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

Product Information

• Purity: 95+%