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

• ChemBase ID: 242433
• Molecular Formular: C11H11ClN2O2S
• Molecular Mass: 270.73524
• Monoisotopic Mass: 270.02297628
• SMILES: n1(c(nc2c(c1=O)ccc(c2)Cl)S)CC(O)C
• Canonical SMILES: CC(Cn1c(S)nc2c(c1=O)ccc(c2)Cl)O
• InChI: InChI=1S/C11H11ClN2O2S/c1-6(15)5-14-10(16)8-3-2-7(12)4-9(8)13-11(14)17/h2-4,6,15H,5H2,1H3,(H,13,17)
• InChIKey: KASQBQLEEVMCNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06370788
• PubChem SID: 164298343
• PubChem CID: 4837914

CALCULATED PROPERTIES

• Acid pKa: 6.2097125
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2433155
• LogD (pH = 7.4): 1.4224956
• Log P: 2.3145456
• Molar Refractivity: 71.0708 cm^3
• Polarizability: 26.147396 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.861

Product Information

• Purity: 95%