4-[(pyrimidin-2-yl)amino]benzoic acid

• ChemBase ID: 119904
• Molecular Formular: C11H9N3O2
• Molecular Mass: 215.20806
• Monoisotopic Mass: 215.06947654
• SMILES: c1(Nc2ccc(C(=O)O)cc2)ncccn1
• Canonical SMILES: OC(=O)c1ccc(cc1)Nc1ncccn1
• InChI: InChI=1S/C11H9N3O2/c15-10(16)8-2-4-9(5-3-8)14-11-12-6-1-7-13-11/h1-7H,(H,15,16)(H,12,13,14)
• InChIKey: ZBDXNIXEOKDJKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(pyrimidin-2-yl)amino]benzoic acid
• IUPAC Traditional name: 4-(pyrimidin-2-ylamino)benzoic acid
• Synonyms: 4-(pyrimidin-2-ylamino)benzoic acid; 4-[(pyrimidin-2-yl)amino]benzoic acid

Database IDs

• MDL Number: MFCD09909722
• PubChem SID: 162108151
• PubChem CID: 26343175

CALCULATED PROPERTIES

• Acid pKa: 4.5853534
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.86065
• LogD (pH = 7.4): -0.91428775
• Log P: 1.8260301
• Molar Refractivity: 58.4107 cm^3
• Polarizability: 21.615213 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.264

Product Information

• Purity: 95%