4-(2-aminopyrimidin-5-yl)benzoic acid

• ChemBase ID: 66423
• Molecular Formular: C11H9N3O2
• Molecular Mass: 215.20806
• Monoisotopic Mass: 215.06947654
• SMILES: C(=O)(c1ccc(cc1)c1cnc(nc1)N)O
• Canonical SMILES: Nc1ncc(cn1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H9N3O2/c12-11-13-5-9(6-14-11)7-1-3-8(4-2-7)10(15)16/h1-6H,(H,15,16)(H2,12,13,14)
• InChIKey: AHHQGKDKFINLBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminopyrimidin-5-yl)benzoic acid
• IUPAC Traditional name: 4-(2-aminopyrimidin-5-yl)benzoic acid
• Synonyms: 4-(2-Aminopyrimidin-5-yl)benzoic acid

Database IDs

• CAS Number: 222987-21-5
• MDL Number: MFCD05864814
• PubChem SID: 162032161
• PubChem CID: 11241367

CALCULATED PROPERTIES

• Acid pKa: 4.0718756
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2956893
• LogD (pH = 7.4): -1.9478366
• Log P: 0.8530974
• Molar Refractivity: 59.7611 cm^3
• Polarizability: 22.946043 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%