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

• ChemBase ID: 238401
• Molecular Formular: C13H13ClN2O2S
• Molecular Mass: 296.77252
• Monoisotopic Mass: 296.03862635
• SMILES: n1(c(nc2c(c1=O)ccc(c2)Cl)S)CC1OCCC1
• Canonical SMILES: Clc1ccc2c(c1)nc(n(c2=O)CC1CCCO1)S
• InChI: InChI=1S/C13H13ClN2O2S/c14-8-3-4-10-11(6-8)15-13(19)16(12(10)17)7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7H2,(H,15,19)
• InChIKey: PIDANLYQPDAYQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-(oxolan-2-ylmethyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-chloro-3-(oxolan-2-ylmethyl)-2-sulfanylquinazolin-4-one
• Synonyms: 7-chloro-2-mercapto-3-(tetrahydrofuran-2-ylmethyl)quinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD06655149
• PubChem SID: 164294311
• PubChem CID: 3868601

CALCULATED PROPERTIES

• Acid pKa: 6.2595067
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9425137
• LogD (pH = 7.4): 2.1356766
• Log P: 3.0066617
• Molar Refractivity: 78.6144 cm^3
• Polarizability: 29.162565 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.526

Product Information

• Purity: 95%