3-amino-5-bromopyridine-2-carboxamide

• ChemBase ID: 51594
• Molecular Formular: C6H6BrN3O
• Molecular Mass: 216.03534
• Monoisotopic Mass: 214.96942383
• SMILES: c1(cnc(c(c1)N)C(=O)N)Br
• Canonical SMILES: Brc1cnc(c(c1)N)C(=O)N
• InChI: InChI=1S/C6H6BrN3O/c7-3-1-4(8)5(6(9)11)10-2-3/h1-2H,8H2,(H2,9,11)
• InChIKey: VKYMXWCCSJWUQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-bromopyridine-2-carboxamide
• IUPAC Traditional name: 3-amino-5-bromopyridine-2-carboxamide
• Synonyms: 3-Amino-5-bromopicolinamide; 3-Amino-5-bromopicolinamide

Database IDs

• CAS Number: 669066-89-1
• MDL Number: MFCD11110235
• PubChem SID: 162056357
• PubChem CID: 21075862

CALCULATED PROPERTIES

• Acid pKa: 14.398562
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.58188987
• LogD (pH = 7.4): 0.5818907
• Log P: 0.5818907
• Molar Refractivity: 44.9307 cm^3
• Polarizability: 16.44805 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 1
• 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): C6H6BrN3O

DETAILS

Sigma Aldrich - ADE000136

Other Notes
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