methyl 2-[(4-hydroxyquinazolin-2-yl)sulfanyl]acetate

• ChemBase ID: 240005
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: n1c(c2c(nc1SCC(=O)OC)cccc2)O
• Canonical SMILES: COC(=O)CSc1nc(O)c2c(n1)cccc2
• InChI: InChI=1S/C11H10N2O3S/c1-16-9(14)6-17-11-12-8-5-3-2-4-7(8)10(15)13-11/h2-5H,6H2,1H3,(H,12,13,15)
• InChIKey: KYHXRGFGNHXHLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(4-hydroxyquinazolin-2-yl)sulfanyl]acetate
• IUPAC Traditional name: methyl 2-[(4-hydroxyquinazolin-2-yl)sulfanyl]acetate
• Synonyms: methyl 2-[(4-hydroxyquinazolin-2-yl)sulfanyl]acetate

Database IDs

• MDL Number: MFCD00489762
• PubChem SID: 164295915
• PubChem CID: 735705

CALCULATED PROPERTIES

• Acid pKa: 12.3616
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3354895
• LogD (pH = 7.4): 2.3354967
• Log P: 2.3355014
• Molar Refractivity: 64.8011 cm^3
• Polarizability: 26.030792 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.454

Product Information

• Purity: 95%