7-chloro-3-(2-methylpropyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 232970
• Molecular Formular: C12H13ClN2OS
• Molecular Mass: 268.76242
• Monoisotopic Mass: 268.04371173
• SMILES: n1(c(nc2c(c1=O)ccc(c2)Cl)S)CC(C)C
• Canonical SMILES: CC(Cn1c(S)nc2c(c1=O)ccc(c2)Cl)C
• InChI: InChI=1S/C12H13ClN2OS/c1-7(2)6-15-11(16)9-4-3-8(13)5-10(9)14-12(15)17/h3-5,7H,6H2,1-2H3,(H,14,17)
• InChIKey: RLQNVKNSLIDVRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-(2-methylpropyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-chloro-3-(2-methylpropyl)-2-sulfanylquinazolin-4-one
• Synonyms: 7-chloro-3-isobutyl-2-mercaptoquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD04632090
• PubChem SID: 164288880
• PubChem CID: 2412469

CALCULATED PROPERTIES

• Acid pKa: 6.2882233
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7720225
• LogD (pH = 7.4): 2.974032
• Log P: 3.8323758
• Molar Refractivity: 74.1039 cm^3
• Polarizability: 27.321932 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 3.54

Product Information

• Purity: 95%