6-chloro-3-(2,4-difluorophenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 233234
• Molecular Formular: C14H7ClF2N2OS
• Molecular Mass: 324.7329864
• Monoisotopic Mass: 323.99356797
• SMILES: n1(c(nc2c(c1=O)cc(cc2)Cl)S)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1c(S)nc2c(c1=O)cc(cc2)Cl
• InChI: InChI=1S/C14H7ClF2N2OS/c15-7-1-3-11-9(5-7)13(20)19(14(21)18-11)12-4-2-8(16)6-10(12)17/h1-6H,(H,18,21)
• InChIKey: HPPVPBXAAJTMNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-(2,4-difluorophenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-chloro-3-(2,4-difluorophenyl)-2-sulfanylquinazolin-4-one
• Synonyms: 6-chloro-3-(2,4-difluorophenyl)-2-mercaptoquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD04635907
• PubChem SID: 164289144
• PubChem CID: 4829978

CALCULATED PROPERTIES

• Acid pKa: 5.435198
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2316356
• LogD (pH = 7.4): 3.4447396
• Log P: 4.531435
• Molar Refractivity: 80.5701 cm^3
• Polarizability: 29.177696 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.805

Product Information

• Purity: 95%