2-amino-4-phenylpyrimidine-5-carboxylic acid

• ChemBase ID: 71840
• Molecular Formular: C11H9N3O2
• Molecular Mass: 215.20806
• Monoisotopic Mass: 215.06947654
• SMILES: c1(nc(ncc1C(=O)O)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C11H9N3O2/c12-11-13-6-8(10(15)16)9(14-11)7-4-2-1-3-5-7/h1-6H,(H,15,16)(H2,12,13,14)
• InChIKey: QYMSHUCTVIQCSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-phenylpyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-amino-4-phenylpyrimidine-5-carboxylic acid
• Synonyms: 2-Amino-4-phenylpyrimidine-5-carboxylic acid; 2-amino-4-phenyl-5-pyrimidinecarboxylic acid

Database IDs

• CAS Number: 91093-42-4
• MDL Number: MFCD08669646
• PubChem SID: 162037200
• PubChem CID: 254927

CALCULATED PROPERTIES

• Acid pKa: 4.025391
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.03324257
• LogD (pH = 7.4): -1.630783
• Log P: 1.2942712
• Molar Refractivity: 59.3891 cm^3
• Polarizability: 22.957613 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT