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

• ChemBase ID: 115920
• Molecular Formular: C9H6N2O3S
• Molecular Mass: 222.22054
• Monoisotopic Mass: 222.00991306
• SMILES: c1(nc(cc(n1)c1sccc1)C(=O)O)O
• Canonical SMILES: Oc1nc(cc(n1)c1cccs1)C(=O)O
• InChI: InChI=1S/C9H6N2O3S/c12-8(13)6-4-5(10-9(14)11-6)7-2-1-3-15-7/h1-4H,(H,12,13)(H,10,11,14)
• InChIKey: PCBIJYOLICKSPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10032875
• PubChem SID: 162101387
• PubChem CID: 28284412

CALCULATED PROPERTIES

• Acid pKa: 3.4042404
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.19506542
• LogD (pH = 7.4): -1.1232356
• Log P: 2.278613
• Molar Refractivity: 53.1875 cm^3
• Polarizability: 21.165401 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.365

Product Information

• Purity: 95%