2-[(4-cyanophenyl)amino]pyrimidine-4-carboxylic acid

• ChemBase ID: 71401
• Molecular Formular: C12H8N4O2
• Molecular Mass: 240.21752
• Monoisotopic Mass: 240.06472552
• SMILES: c1(nc(C(=O)O)ccn1)Nc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)Nc1nccc(n1)C(=O)O
• InChI: InChI=1S/C12H8N4O2/c13-7-8-1-3-9(4-2-8)15-12-14-6-5-10(16-12)11(17)18/h1-6H,(H,17,18)(H,14,15,16)
• InChIKey: LTAPRASFDZZNLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-cyanophenyl)amino]pyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2-[(4-cyanophenyl)amino]pyrimidine-4-carboxylic acid
• Synonyms: 2-[(4-Cyanophenyl)amino]pyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD22383955
• PubChem SID: 162036991
• PubChem CID: 71299225

CALCULATED PROPERTIES

• Acid pKa: 4.2505975
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7923513
• LogD (pH = 7.4): -0.9337561
• Log P: 2.0679767
• Molar Refractivity: 63.7603 cm^3
• Polarizability: 23.477959 Å^3
• Polar Surface Area: 98.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263 (dec) °C; 263°C(dec)

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >95%; >97%