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

• ChemBase ID: 236404
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CCCO
• Canonical SMILES: OCCCn1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C11H12N2O2S/c14-7-3-6-13-10(15)8-4-1-2-5-9(8)12-11(13)16/h1-2,4-5,14H,3,6-7H2,(H,12,16)
• InChIKey: QGSCELNVXTZYSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16024-87-6
• MDL Number: MFCD06358049
• PubChem SID: 164292314
• PubChem CID: 2513461

CALCULATED PROPERTIES

• Acid pKa: 6.474566
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3144675
• LogD (pH = 7.4): 0.58626556
• Log P: 1.3538858
• Molar Refractivity: 66.7126 cm^3
• Polarizability: 24.226145 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.547

Product Information

• Purity: 95%