3-(2-methylphenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 230037
• Molecular Formular: C15H12N2OS
• Molecular Mass: 268.33358
• Monoisotopic Mass: 268.06703401
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1c(C)cccc1
• Canonical SMILES: Sc1nc2ccccc2c(=O)n1c1ccccc1C
• InChI: InChI=1S/C15H12N2OS/c1-10-6-2-5-9-13(10)17-14(18)11-7-3-4-8-12(11)16-15(17)19/h2-9H,1H3,(H,16,19)
• InChIKey: ITSACSSSWMTFGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2-methylphenyl)-2-sulfanylquinazolin-4-one
• Synonyms: 2-Mercapto-3-o-tolyl-3H-quinazolin-4-one

Database IDs

• CAS Number: 37641-48-8
• MDL Number: MFCD00806598
• PubChem SID: 164285947
• PubChem CID: 681972

CALCULATED PROPERTIES

• Acid pKa: 6.0868683
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.063432
• LogD (pH = 7.4): 3.2160404
• Log P: 4.155408
• Molar Refractivity: 80.3737 cm^3
• Polarizability: 29.607552 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 97°C
• Hydrophobicity(logP): 3.261

Product Information

• Purity: 95%