2-(pyrimidin-2-yl)pyrimidine-5-carboxylic acid

• ChemBase ID: 53781
• Molecular Formular: C9H6N4O2
• Molecular Mass: 202.16954
• Monoisotopic Mass: 202.04907545
• SMILES: c1(ncc(C(=O)O)cn1)c1ncccn1
• Canonical SMILES: OC(=O)c1cnc(nc1)c1ncccn1
• InChI: InChI=1S/C9H6N4O2/c14-9(15)6-4-12-8(13-5-6)7-10-2-1-3-11-7/h1-5H,(H,14,15)
• InChIKey: WULZRCCJSITGMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrimidin-2-yl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-(pyrimidin-2-yl)pyrimidine-5-carboxylic acid
• Synonyms: 2-(Pyrimidin-2-yl)pyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 933191-25-4
• MDL Number: MFCD16869027
• PubChem SID: 162058544
• PubChem CID: 53396479

CALCULATED PROPERTIES

• Acid pKa: 3.7952597
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9646045
• LogD (pH = 7.4): -2.553854
• Log P: 0.74302
• Molar Refractivity: 72.3288 cm^3
• Polarizability: 18.791424 Å^3
• Polar Surface Area: 88.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300 - 301 °C; 300-301°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%