3-amino-5-bromopyridine-2-carboxylic acid

• ChemBase ID: 54445
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: c1(cnc(c(c1)N)C(=O)O)Br
• Canonical SMILES: Brc1cnc(c(c1)N)C(=O)O
• InChI: InChI=1S/C6H5BrN2O2/c7-3-1-4(8)5(6(10)11)9-2-3/h1-2H,8H2,(H,10,11)
• InChIKey: GXXIHPZAIYKHGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-bromopyridine-2-carboxylic acid
• IUPAC Traditional name: 3-amino-5-bromopyridine-2-carboxylic acid
• Synonyms: 3-Amino-5-bromopicolinic acid; 3-Amino-5-bromopicolinic acid; 3-AMINO-5-BROMOPYRIDINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 870997-85-6
• MDL Number: MFCD09999770
• PubChem SID: 162059208
• PubChem CID: 49761581

CALCULATED PROPERTIES

• Acid pKa: 4.505769
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.19450791
• LogD (pH = 7.4): -1.5405406
• Log P: 1.3888333
• Molar Refractivity: 43.1085 cm^3
• Polarizability: 16.012014 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H5BrN2O2

DETAILS

Sigma Aldrich - ADE000138

Other Notes
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