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

• ChemBase ID: 235339
• Molecular Formular: C13H15ClN2OS
• Molecular Mass: 282.789
• Monoisotopic Mass: 282.05936179
• SMILES: n1(c(nc2c(c1=O)ccc(c2)Cl)S)CCCCC
• Canonical SMILES: CCCCCn1c(S)nc2c(c1=O)ccc(c2)Cl
• InChI: InChI=1S/C13H15ClN2OS/c1-2-3-4-7-16-12(17)10-6-5-9(14)8-11(10)15-13(16)18/h5-6,8H,2-4,7H2,1H3,(H,15,18)
• InChIKey: BUCJWRUYMPCNNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06340093
• PubChem SID: 164291249
• PubChem CID: 2125339

CALCULATED PROPERTIES

• Acid pKa: 6.3360853
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.302127
• LogD (pH = 7.4): 3.5200782
• Log P: 4.35654
• Molar Refractivity: 78.8343 cm^3
• Polarizability: 29.157618 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.199

Product Information

• Purity: 95%