3-amino-5-bromopyridine-2-carbonitrile

• ChemBase ID: 51593
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: c1(cnc(c(c1)N)C#N)Br
• Canonical SMILES: N#Cc1ncc(cc1N)Br
• InChI: InChI=1S/C6H4BrN3/c7-4-1-5(9)6(2-8)10-3-4/h1,3H,9H2
• InChIKey: WDKOOTHLXCMQGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-bromopyridine-2-carbonitrile
• IUPAC Traditional name: 3-amino-5-bromopyridine-2-carbonitrile
• Synonyms: 3-Amino-5-bromopicolinonitrile; 3-Amino-5-bromopicolinonitrile; 3-AMINO-5-BROMOPYRIDINE-2-CARBONITRILE

Database IDs

• CAS Number: 573675-27-1
• MDL Number: MFCD07375025
• PubChem SID: 162056356
• PubChem CID: 22030176

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.93734604
• LogD (pH = 7.4): 0.9373466
• Log P: 0.9373466
• Molar Refractivity: 41.5739 cm^3
• Polarizability: 15.344925 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: 98%
• Empirical Formula (Hill Notation): C6H4BrN3

DETAILS

Sigma Aldrich - ADE000135

Other Notes
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