3-amino-2-bromopyridine-4-carboxylic acid

• ChemBase ID: 244062
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: c1(c(c(ncc1)Br)N)C(=O)O
• Canonical SMILES: OC(=O)c1ccnc(c1N)Br
• InChI: InChI=1S/C6H5BrN2O2/c7-5-4(8)3(6(10)11)1-2-9-5/h1-2H,8H2,(H,10,11)
• InChIKey: DSPNPNXNZQMNHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-bromopyridine-4-carboxylic acid
• IUPAC Traditional name: 3-amino-2-bromopyridine-4-carboxylic acid
• Synonyms: 3-amino-2-bromopyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD17168847
• PubChem SID: 164299972
• PubChem CID: 71757403

CALCULATED PROPERTIES

• Acid pKa: 4.270721
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.04350293
• LogD (pH = 7.4): -1.7756171
• Log P: 1.208505
• Molar Refractivity: 44.3227 cm^3
• Polarizability: 16.057535 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 1.657

Product Information

• Purity: 95%