methyl 3-(2-hydroxyethyl)-4-oxo-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylate

• ChemBase ID: 236412
• Molecular Formular: C12H12N2O4S
• Molecular Mass: 280.29968
• Monoisotopic Mass: 280.05177787
• SMILES: n1(c(nc2c(c1=O)ccc(C(=O)OC)c2)S)CCO
• Canonical SMILES: OCCn1c(S)nc2c(c1=O)ccc(c2)C(=O)OC
• InChI: InChI=1S/C12H12N2O4S/c1-18-11(17)7-2-3-8-9(6-7)13-12(19)14(4-5-15)10(8)16/h2-3,6,15H,4-5H2,1H3,(H,13,19)
• InChIKey: NLNCQQCCTAYWHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-hydroxyethyl)-4-oxo-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylate
• IUPAC Traditional name: methyl 3-(2-hydroxyethyl)-4-oxo-2-sulfanylquinazoline-7-carboxylate
• Synonyms: methyl 3-(2-hydroxyethyl)-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylate

Database IDs

• MDL Number: MFCD06358013
• PubChem SID: 164292322
• PubChem CID: 1872045

CALCULATED PROPERTIES

• Acid pKa: 6.2857285
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2366934
• LogD (pH = 7.4): 0.43792635
• Log P: 1.297403
• Molar Refractivity: 73.8725 cm^3
• Polarizability: 26.879766 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.828

Product Information

• Purity: 95%