5-amino-6-bromopyridine-2-carbonitrile

• ChemBase ID: 44564
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: c1c(c(nc(c1)C#N)Br)N
• Canonical SMILES: N#Cc1ccc(c(n1)Br)N
• InChI: InChI=1S/C6H4BrN3/c7-6-5(9)2-1-4(3-8)10-6/h1-2H,9H2
• InChIKey: JSBOFKIYFOMPIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-6-bromopyridine-2-carbonitrile
• IUPAC Traditional name: 5-amino-6-bromopyridine-2-carbonitrile
• Synonyms: 5-Amino-6-bromo-2-pyridinecarbonitrile; 5-Amino-6-bromopyridine-2-carbonitrile

Database IDs

• MDL Number: MFCD09027188
• PubChem SID: 162049327
• PubChem CID: 24213892

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1428686
• LogD (pH = 7.4): 1.1428686
• Log P: 1.1428686
• Molar Refractivity: 42.4161 cm^3
• Polarizability: 15.395199 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174 °C; 172-174°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%