7-fluoro-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 289674
• Molecular Formular: C8H5FN2O2
• Molecular Mass: 180.1359032
• Monoisotopic Mass: 180.03350563
• SMILES: O=c1[nH]c(=O)c2c([nH]1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)[nH]c2=O
• InChI: InChI=1S/C8H5FN2O2/c9-4-1-2-5-6(3-4)10-8(13)11-7(5)12/h1-3H,(H2,10,11,12,13)
• InChIKey: TVXRSUFHSHBLOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 7-fluoro-1,3-dihydroquinazoline-2,4-dione
• Synonyms: 7-Fluoroquinazoline-2,4(1H,3H)-dione

Database IDs

• CAS Number: 76088-98-7
• PubChem SID: 180675205
• PubChem CID: 12666525

CALCULATED PROPERTIES

• Acid pKa: 9.593275
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5396149
• LogD (pH = 7.4): 1.5369092
• Log P: 1.5396495
• Molar Refractivity: 43.9925 cm^3
• Polarizability: 15.313652 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%