2-amino-5-bromopyridine-4-carbonitrile

• ChemBase ID: 247289
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: c1(C#N)c(cnc(c1)N)Br
• Canonical SMILES: N#Cc1cc(N)ncc1Br
• InChI: InChI=1S/C6H4BrN3/c7-5-3-10-6(9)1-4(5)2-8/h1,3H,(H2,9,10)
• InChIKey: WEMPYBBWDHFMFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-bromopyridine-4-carbonitrile
• IUPAC Traditional name: 2-amino-5-bromopyridine-4-carbonitrile
• Synonyms: 2-amino-5-bromopyridine-4-carbonitrile

Database IDs

• MDL Number: MFCD09907918
• PubChem SID: 164303199
• PubChem CID: 53440577

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1459411
• LogD (pH = 7.4): 1.1459537
• Log P: 1.1459538
• Molar Refractivity: 42.2594 cm^3
• Polarizability: 15.342218 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 0.943

Product Information

• Purity: 95%