2-amino-5-bromopyridine-3-carbonitrile

• ChemBase ID: 23768
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: c1(cnc(c(c1)C#N)N)Br
• Canonical SMILES: N#Cc1cc(Br)cnc1N
• InChI: InChI=1S/C6H4BrN3/c7-5-1-4(2-8)6(9)10-3-5/h1,3H,(H2,9,10)
• InChIKey: UJKZMLZIIIGCMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-bromopyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-5-bromopyridine-3-carbonitrile
• Synonyms: 2-Amino-5-bromo-nicotinonitrile; 2-Amino-5-bromonicotinonitrile; 2-Amino-5-bromo-nicotinonitrile

Database IDs

• CAS Number: 709652-82-4
• MDL Number: MFCD08688591
• PubChem SID: 160987075
• PubChem CID: 24229199

CALCULATED PROPERTIES

• Acid pKa: 19.443117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1459175
• LogD (pH = 7.4): 1.1459533
• Log P: 1.1459538
• Molar Refractivity: 42.2594 cm^3
• Polarizability: 15.340253 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H4BrN3

DETAILS

Sigma Aldrich - ADE000394

Other Notes
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