5-bromo-6-cyanopyridine-3-carboxylic acid

• ChemBase ID: 247782
• Molecular Formular: C7H3BrN2O2
• Molecular Mass: 227.01492
• Monoisotopic Mass: 225.93778935
• SMILES: c1(C(=O)O)cc(c(nc1)C#N)Br
• Canonical SMILES: N#Cc1ncc(cc1Br)C(=O)O
• InChI: InChI=1S/C7H3BrN2O2/c8-5-1-4(7(11)12)3-10-6(5)2-9/h1,3H,(H,11,12)
• InChIKey: XIOGHYWEVRVBRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-cyanopyridine-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-6-cyanopyridine-3-carboxylic acid
• Synonyms: 5-bromo-6-cyanopyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08062685
• PubChem SID: 164303692
• PubChem CID: 71758302

CALCULATED PROPERTIES

• Acid pKa: 3.3045006
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7547343
• LogD (pH = 7.4): -2.0012898
• Log P: 1.4238554
• Molar Refractivity: 44.1297 cm^3
• Polarizability: 16.70819 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.386

Product Information

• Purity: 95%