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

• ChemBase ID: 242439
• Molecular Formular: C13H15ClN2O2S
• Molecular Mass: 298.7884
• Monoisotopic Mass: 298.05427641
• SMILES: n1(c(nc2c(c1=O)ccc(c2)Cl)S)CCCOCC
• Canonical SMILES: CCOCCCn1c(S)nc2c(c1=O)ccc(c2)Cl
• InChI: InChI=1S/C13H15ClN2O2S/c1-2-18-7-3-6-16-12(17)10-5-4-9(14)8-11(10)15-13(16)19/h4-5,8H,2-3,6-7H2,1H3,(H,15,19)
• InChIKey: HTGUNJBJQKGJCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06370789
• PubChem SID: 164298349
• PubChem CID: 2455000

CALCULATED PROPERTIES

• Acid pKa: 6.3101597
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9003563
• LogD (pH = 7.4): 2.1094644
• Log P: 2.9578648
• Molar Refractivity: 81.0172 cm^3
• Polarizability: 29.877886 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.891

Product Information

• Purity: 95%