7-chloro-3-propyl-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 233229
• Molecular Formular: C11H11ClN2OS
• Molecular Mass: 254.73584
• Monoisotopic Mass: 254.02806166
• SMILES: n1(c(nc2c(c1=O)ccc(c2)Cl)S)CCC
• Canonical SMILES: CCCn1c(S)nc2c(c1=O)ccc(c2)Cl
• InChI: InChI=1S/C11H11ClN2OS/c1-2-5-14-10(15)8-4-3-7(12)6-9(8)13-11(14)16/h3-4,6H,2,5H2,1H3,(H,13,16)
• InChIKey: TUYDZBBYBXTMPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-propyl-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-chloro-3-propyl-2-sulfanylquinazolin-4-one
• Synonyms: 7-chloro-2-mercapto-3-propylquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD04635910
• PubChem SID: 164289139
• PubChem CID: 2452286

CALCULATED PROPERTIES

• Acid pKa: 6.2357326
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4000788
• LogD (pH = 7.4): 2.5862916
• Log P: 3.467403
• Molar Refractivity: 69.6323 cm^3
• Polarizability: 25.487617 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.141

Product Information

• Purity: 95%