3-[2-chloro-5-(trifluoromethyl)phenyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 230011
• Molecular Formular: C15H8ClF3N2OS
• Molecular Mass: 356.7500296
• Monoisotopic Mass: 355.99979623
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: Clc1ccc(cc1n1c(S)nc2c(c1=O)cccc2)C(F)(F)F
• InChI: InChI=1S/C15H8ClF3N2OS/c16-10-6-5-8(15(17,18)19)7-12(10)21-13(22)9-3-1-2-4-11(9)20-14(21)23/h1-7H,(H,20,23)
• InChIKey: QFBWCEZBUXPNJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-sulfanylquinazolin-4-one
• Synonyms: 3-(2-Chloro-5-trifluoromethyl-phenyl)-2-mercapto-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD02725654
• PubChem SID: 164285921
• PubChem CID: 2384593

CALCULATED PROPERTIES

• Acid pKa: 5.527892
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8649287
• LogD (pH = 7.4): 4.0494046
• Log P: 5.1238794
• Molar Refractivity: 86.111 cm^3
• Polarizability: 30.892397 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 4.419

Product Information

• Purity: 95%