7-chloro-3-(prop-2-en-1-yl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 231751
• Molecular Formular: C11H9ClN2OS
• Molecular Mass: 252.71996
• Monoisotopic Mass: 252.0124116
• SMILES: n1(c(nc2c(c1=O)ccc(c2)Cl)S)CC=C
• Canonical SMILES: C=CCn1c(S)nc2c(c1=O)ccc(c2)Cl
• InChI: InChI=1S/C11H9ClN2OS/c1-2-5-14-10(15)8-4-3-7(12)6-9(8)13-11(14)16/h2-4,6H,1,5H2,(H,13,16)
• InChIKey: PEBBWSPQZDQLDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-(prop-2-en-1-yl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-chloro-3-(prop-2-en-1-yl)-2-sulfanylquinazolin-4-one
• Synonyms: 3-Allyl-7-chloro-2-mercapto-3H-quinazolin-4-one

Database IDs

• CAS Number: 91063-29-5
• MDL Number: MFCD03988005
• PubChem SID: 164287661
• PubChem CID: 2432667

CALCULATED PROPERTIES

• Acid pKa: 6.207731
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2479713
• LogD (pH = 7.4): 2.4265487
• Log P: 3.3193226
• Molar Refractivity: 69.5224 cm^3
• Polarizability: 25.24128 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.857

Product Information

• Purity: 95%