6-bromoquinolin-8-amine

• ChemBase ID: 76692
• Molecular Formular: C9H7BrN2
• Molecular Mass: 223.06928
• Monoisotopic Mass: 221.97926023
• SMILES: n1c2c(cc(cc2ccc1)Br)N
• Canonical SMILES: Brc1cc2cccnc2c(c1)N
• InChI: InChI=1S/C9H7BrN2/c10-7-4-6-2-1-3-12-9(6)8(11)5-7/h1-5H,11H2
• InChIKey: MFCPXRHDOOYWNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromoquinolin-8-amine
• IUPAC Traditional name: 6-bromoquinolin-8-amine
• Synonyms: 6-Bromoquinolin-8-amine; 8-Amino-6-bromoquinoline

Database IDs

• CAS Number: 57339-57-8
• MDL Number: MFCD00194777
• PubChem SID: 162041596
• PubChem CID: 93637

CALCULATED PROPERTIES

• Acid pKa: 19.158272
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.068661
• LogD (pH = 7.4): 2.0707011
• Log P: 2.070727
• Molar Refractivity: 52.3025 cm^3
• Polarizability: 20.768162 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon