3-(2-chloroethyl)-6-fluoro-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 60808
• Molecular Formular: C10H8ClFN2O2
• Molecular Mass: 242.6341232
• Monoisotopic Mass: 242.02583341
• SMILES: n1(c(=O)c2c([nH]c1=O)ccc(c2)F)CCCl
• Canonical SMILES: ClCCn1c(=O)[nH]c2c(c1=O)cc(cc2)F
• InChI: InChI=1S/C10H8ClFN2O2/c11-3-4-14-9(15)7-5-6(12)1-2-8(7)13-10(14)16/h1-2,5H,3-4H2,(H,13,16)
• InChIKey: UXVQMHKKDMCOEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroethyl)-6-fluoro-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 3-(2-chloroethyl)-6-fluoro-1H-quinazoline-2,4-dione
• Synonyms: 3-(2-Chloroethyl)-6-fluoroquinazoline-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD18070633
• PubChem SID: 162026549
• PubChem CID: 50878113

CALCULATED PROPERTIES

• Acid pKa: 11.522773
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.427815
• LogD (pH = 7.4): 2.4277842
• Log P: 2.4278154
• Molar Refractivity: 58.2325 cm^3
• Polarizability: 20.857954 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false