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

• ChemBase ID: 235353
• Molecular Formular: C12H13ClN2O2S
• Molecular Mass: 284.76182
• Monoisotopic Mass: 284.03862635
• SMILES: n1(c(nc2c(c1=O)ccc(c2)Cl)S)CCCOC
• Canonical SMILES: COCCCn1c(S)nc2c(c1=O)ccc(c2)Cl
• InChI: InChI=1S/C12H13ClN2O2S/c1-17-6-2-5-15-11(16)9-4-3-8(13)7-10(9)14-12(15)18/h3-4,7H,2,5-6H2,1H3,(H,14,18)
• InChIKey: AUPAGYUMBPKLRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01935661
• PubChem SID: 164291263
• PubChem CID: 2125338

CALCULATED PROPERTIES

• Acid pKa: 6.264415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5376852
• LogD (pH = 7.4): 1.7322718
• Log P: 2.6010568
• Molar Refractivity: 76.2686 cm^3
• Polarizability: 28.046337 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.362

Product Information

• Purity: 95%