2-chloro-7-fluoro-3,4-dihydroquinazolin-4-one

• ChemBase ID: 52662
• Molecular Formular: C8H4ClFN2O
• Molecular Mass: 198.5815632
• Monoisotopic Mass: 197.99961866
• SMILES: c1c(cc2c(c1)c(=O)[nH]c(n2)Cl)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]c2=O)Cl
• InChI: InChI=1S/C8H4ClFN2O/c9-8-11-6-3-4(10)1-2-5(6)7(13)12-8/h1-3H,(H,11,12,13)
• InChIKey: YRUBIFAMCRFPPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-7-fluoro-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-chloro-7-fluoro-3H-quinazolin-4-one
• Synonyms: 2-Chloro-7-fluoroquinazolin-4(3H)-one

Database IDs

• CAS Number: 1107694-77-8
• MDL Number: MFCD11520686
• PubChem SID: 162057425
• PubChem CID: 34181748

CALCULATED PROPERTIES

• Acid pKa: 8.323652
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9222922
• LogD (pH = 7.4): 1.8798187
• Log P: 1.9228692
• Molar Refractivity: 48.3193 cm^3
• Polarizability: 16.678753 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%