2-cyanopyrimidine-5-carboxylic acid

• ChemBase ID: 814543
• Molecular Formular: C6H3N3O2
• Molecular Mass: 149.10692
• Monoisotopic Mass: 149.02252635
• SMILES: c1(cnc(nc1)C#N)C(=O)O
• Canonical SMILES: N#Cc1ncc(cn1)C(=O)O
• InChI: InChI=1S/C6H3N3O2/c7-1-5-8-2-4(3-9-5)6(10)11/h2-3H,(H,10,11)
• InChIKey: GZCITSSHGGYVFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyanopyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-cyanopyrimidine-5-carboxylic acid
• Synonyms: 2-cyanopyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 1115962-72-5

CALCULATED PROPERTIES

• Acid pKa: 3.4125829
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9107171
• LogD (pH = 7.4): -3.2776265
• Log P: 0.16682403
• Molar Refractivity: 35.361 cm^3
• Polarizability: 12.852617 Å^3
• Polar Surface Area: 86.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%