6-hydroxy-3-propyl-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 230253
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: n1(c(nc2c(c1=O)cc(cc2)O)S)CCC
• Canonical SMILES: CCCn1c(S)nc2c(c1=O)cc(cc2)O
• InChI: InChI=1S/C11H12N2O2S/c1-2-5-13-10(15)8-6-7(14)3-4-9(8)12-11(13)16/h3-4,6,14H,2,5H2,1H3,(H,12,16)
• InChIKey: PJRXKXRZKMUFJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-3-propyl-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-hydroxy-3-propyl-2-sulfanylquinazolin-4-one
• Synonyms: 6-Hydroxy-2-mercapto-3-propyl-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD03476324
• PubChem SID: 164286163
• PubChem CID: 2346389

CALCULATED PROPERTIES

• Acid pKa: 6.4003043
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5168555
• LogD (pH = 7.4): 1.7371348
• Log P: 2.559793
• Molar Refractivity: 66.8084 cm^3
• Polarizability: 24.210476 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -°C
• Hydrophobicity(logP): 2.499

Product Information

• Purity: 95%