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

• ChemBase ID: 231737
• Molecular Formular: C12H13ClN2OS
• Molecular Mass: 268.76242
• Monoisotopic Mass: 268.04371173
• SMILES: n1(c(nc2c(c1=O)ccc(c2)Cl)S)CCCC
• Canonical SMILES: CCCCn1c(S)nc2c(c1=O)ccc(c2)Cl
• InChI: InChI=1S/C12H13ClN2OS/c1-2-3-6-15-11(16)9-5-4-8(13)7-10(9)14-12(15)17/h4-5,7H,2-3,6H2,1H3,(H,14,17)
• InChIKey: QCSCKCPEFKXSCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-7-chloro-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-butyl-7-chloro-2-sulfanylquinazolin-4-one
• Synonyms: 3-Butyl-7-chloro-2-mercapto-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD03988558
• PubChem SID: 164287647
• PubChem CID: 2434873

CALCULATED PROPERTIES

• Acid pKa: 6.288644
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.851769
• LogD (pH = 7.4): 3.0538726
• Log P: 3.9119718
• Molar Refractivity: 74.2333 cm^3
• Polarizability: 27.32193 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.67

Product Information

• Purity: 95%