2-(phenylamino)pyrimidine-5-carboxylic acid

• ChemBase ID: 101508
• Molecular Formular: C11H9N3O2
• Molecular Mass: 215.20806
• Monoisotopic Mass: 215.06947654
• SMILES: c1(ncc(C(=O)O)cn1)Nc1ccccc1
• Canonical SMILES: OC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C11H9N3O2/c15-10(16)8-6-12-11(13-7-8)14-9-4-2-1-3-5-9/h1-7H,(H,15,16)(H,12,13,14)
• InChIKey: ZPIYMRAJXNMUPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylamino)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-(phenylamino)pyrimidine-5-carboxylic acid
• Synonyms: 2-anilinopyrimidine-5-carboxylic acid; 2-Anilinopyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 450368-25-9
• MDL Number: MFCD09864415
• PubChem SID: 162088535
• PubChem CID: 23509722

CALCULATED PROPERTIES

• Acid pKa: 3.8973136
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.21718346
• LogD (pH = 7.4): -1.38924
• Log P: 1.8260301
• Molar Refractivity: 58.4107 cm^3
• Polarizability: 21.62206 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H9N3O2

DETAILS

Sigma Aldrich - CBR00497

Other Notes
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