2-(pyridin-3-yl)pyrimidine-5-carboxylic acid

• ChemBase ID: 307915
• Molecular Formular: C10H7N3O2
• Molecular Mass: 201.18148
• Monoisotopic Mass: 201.05382648
• SMILES: c1(ncc(C(=O)O)cn1)c1cnccc1
• Canonical SMILES: OC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C10H7N3O2/c14-10(15)8-5-12-9(13-6-8)7-2-1-3-11-4-7/h1-6H,(H,14,15)
• InChIKey: MORKTPRONBOIJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-(pyridin-3-yl)pyrimidine-5-carboxylic acid
• Synonyms: 2-pyridin-3-ylpyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 933988-20-6
• MDL Number: MFCD09863214

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9248217
• LogD (pH = 7.4): -2.5316658
• Log P: 0.15785316
• Molar Refractivity: 63.2327 cm^3
• Polarizability: 20.266956 Å^3
• Polar Surface Area: 75.97 Å^2