3H,4H-furo[3,2-d]pyrimidin-4-one

• ChemBase ID: 288120
• Molecular Formular: C6H4N2O2
• Molecular Mass: 136.10816
• Monoisotopic Mass: 136.02727738
• SMILES: O=c1c2occc2nc[nH]1
• Canonical SMILES: O=c1[nH]cnc2c1occ2
• InChI: InChI=1S/C6H4N2O2/c9-6-5-4(1-2-10-5)7-3-8-6/h1-3H,(H,7,8,9)
• InChIKey: FBCBUVHNVPZUTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H,4H-furo[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 3H-furo[3,2-d]pyrimidin-4-one
• Synonyms: Furo[3,2-d]pyrimidin-4(3H)-one

Database IDs

• CAS Number: 655255-08-6
• MDL Number: MFCD13195522
• PubChem SID: 180673651
• PubChem CID: 18919209

CALCULATED PROPERTIES

• Acid pKa: 8.970326
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.21516329
• LogD (pH = 7.4): -0.2251469
• Log P: -0.21501157
• Molar Refractivity: 35.2903 cm^3
• Polarizability: 11.968394 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%