2-amino-6-bromoquinoline-3-carbonitrile

• ChemBase ID: 45089
• Molecular Formular: C10H6BrN3
• Molecular Mass: 248.07874
• Monoisotopic Mass: 246.97450921
• SMILES: c1(ccc2c(c1)cc(c(n2)N)C#N)Br
• Canonical SMILES: N#Cc1cc2cc(Br)ccc2nc1N
• InChI: InChI=1S/C10H6BrN3/c11-8-1-2-9-6(4-8)3-7(5-12)10(13)14-9/h1-4H,(H2,13,14)
• InChIKey: OZZJKVKTCKKFHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-bromoquinoline-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-bromoquinoline-3-carbonitrile
• Synonyms: 2-Amino-6-bromo-3-quinolinecarbonitrile

Database IDs

• MDL Number: MFCD12922674
• PubChem SID: 162049852
• PubChem CID: 45588278

CALCULATED PROPERTIES

• Acid pKa: 19.62486
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.521226
• LogD (pH = 7.4): 2.52128
• Log P: 2.5212808
• Molar Refractivity: 58.3376 cm^3
• Polarizability: 22.622845 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; >300°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%