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

• ChemBase ID: 233022
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CC(O)C
• Canonical SMILES: CC(Cn1c(S)nc2c(c1=O)cccc2)O
• InChI: InChI=1S/C11H12N2O2S/c1-7(14)6-13-10(15)8-4-2-3-5-9(8)12-11(13)16/h2-5,7,14H,6H2,1H3,(H,12,16)
• InChIKey: GGPFOCXRQWRYNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16024-86-5
• MDL Number: MFCD04632073
• PubChem SID: 164288932
• PubChem CID: 3860318

CALCULATED PROPERTIES

• Acid pKa: 6.470492
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6701688
• LogD (pH = 7.4): 0.940354
• Log P: 1.710501
• Molar Refractivity: 66.266 cm^3
• Polarizability: 24.226166 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.124

Product Information

• Purity: 95%