6-hydroxy-2-(pyrimidin-2-yl)pyrimidine-4-carboxylic acid

• ChemBase ID: 53754
• Molecular Formular: C9H6N4O3
• Molecular Mass: 218.16894
• Monoisotopic Mass: 218.04399007
• SMILES: c1(nc(cc(n1)C(=O)O)O)c1ncccn1
• Canonical SMILES: Oc1nc(nc(c1)C(=O)O)c1ncccn1
• InChI: InChI=1S/C9H6N4O3/c14-6-4-5(9(15)16)12-8(13-6)7-10-2-1-3-11-7/h1-4H,(H,15,16)(H,12,13,14)
• InChIKey: BKGWIMFCVCSBIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2-(pyrimidin-2-yl)pyrimidine-4-carboxylic acid
• IUPAC Traditional name: 6-hydroxy-2-(pyrimidin-2-yl)pyrimidine-4-carboxylic acid
• Synonyms: 6-Hydroxy-2-(pyrimidin-2-yl)pyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD18157673
• PubChem SID: 162058517
• PubChem CID: 53396477

CALCULATED PROPERTIES

• Acid pKa: 3.37601
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.63662416
• LogD (pH = 7.4): -1.9778568
• Log P: 1.4770576
• Molar Refractivity: 74.2512 cm^3
• Polarizability: 19.471798 Å^3
• Polar Surface Area: 109.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 241 °C; 238-241°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%