6-(furan-2-yl)-2-hydroxypyrimidine-4-carboxylic acid

• ChemBase ID: 115921
• Molecular Formular: C9H6N2O4
• Molecular Mass: 206.15494
• Monoisotopic Mass: 206.03275668
• SMILES: c1(nc(cc(n1)c1occc1)C(=O)O)O
• Canonical SMILES: Oc1nc(cc(n1)c1ccco1)C(=O)O
• InChI: InChI=1S/C9H6N2O4/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: GRYFKAGDKXHBDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(furan-2-yl)-2-hydroxypyrimidine-4-carboxylic acid
• IUPAC Traditional name: 6-(furan-2-yl)-2-hydroxypyrimidine-4-carboxylic acid
• Synonyms: 6-(2-furyl)-2-hydroxypyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD10032894
• PubChem SID: 162101154
• PubChem CID: 28799460

CALCULATED PROPERTIES

• Acid pKa: 3.3930874
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.53248096
• LogD (pH = 7.4): -1.8429447
• Log P: 1.5617117
• Molar Refractivity: 48.6885 cm^3
• Polarizability: 19.389372 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.45

Product Information

• Purity: 95%