3-[4-(butan-2-yl)phenyl]-7-chloro-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 232228
• Molecular Formular: C18H17ClN2OS
• Molecular Mass: 344.85838
• Monoisotopic Mass: 344.07501185
• SMILES: n1(c(nc2c(c1=O)ccc(c2)Cl)S)c1ccc(cc1)C(CC)C
• Canonical SMILES: CCC(c1ccc(cc1)n1c(S)nc2c(c1=O)ccc(c2)Cl)C
• InChI: InChI=1S/C18H17ClN2OS/c1-3-11(2)12-4-7-14(8-5-12)21-17(22)15-9-6-13(19)10-16(15)20-18(21)23/h4-11H,3H2,1-2H3,(H,20,23)
• InChIKey: SGPPZVYSIHOBKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(butan-2-yl)phenyl]-7-chloro-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-chloro-3-[4-(sec-butyl)phenyl]-2-sulfanylquinazolin-4-one
• Synonyms: 3-(4-sec-Butyl-phenyl)-7-chloro-2-mercapto-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD04608593
• PubChem SID: 164288138
• PubChem CID: 4829918

CALCULATED PROPERTIES

• Acid pKa: 5.96477
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.8181353
• LogD (pH = 7.4): 4.9560084
• Log P: 5.935609
• Molar Refractivity: 98.9291 cm^3
• Polarizability: 36.997406 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 5.437

Product Information

• Purity: 95%