4-(2-aminopyrimidin-4-yl)benzoic acid

• ChemBase ID: 74687
• Molecular Formular: C11H9N3O2
• Molecular Mass: 215.20806
• Monoisotopic Mass: 215.06947654
• SMILES: n1c(nc(cc1)c1ccc(cc1)C(=O)O)N
• Canonical SMILES: OC(=O)c1ccc(cc1)c1ccnc(n1)N
• InChI: InChI=1S/C11H9N3O2/c12-11-13-6-5-9(14-11)7-1-3-8(4-2-7)10(15)16/h1-6H,(H,15,16)(H2,12,13,14)
• InChIKey: STTNRXJTCMXMSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminopyrimidin-4-yl)benzoic acid
• IUPAC Traditional name: 4-(2-aminopyrimidin-4-yl)benzoic acid
• Synonyms: 4-(2-Aminopyrimidin-4-yl)benzoic acid

Database IDs

• MDL Number: MFCD03407445
• PubChem SID: 162039606
• PubChem CID: 22628202

CALCULATED PROPERTIES

• Acid pKa: 3.4986186
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.003122004
• LogD (pH = 7.4): -1.6024122
• Log P: 0.92192894
• Molar Refractivity: 59.3891 cm^3
• Polarizability: 22.94893 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful