methyl 3-(4-oxo-2-sulfanyl-3,4-dihydroquinazolin-3-yl)propanoate

• ChemBase ID: 249477
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CCC(=O)OC
• Canonical SMILES: COC(=O)CCn1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C12H12N2O3S/c1-17-10(15)6-7-14-11(16)8-4-2-3-5-9(8)13-12(14)18/h2-5H,6-7H2,1H3,(H,13,18)
• InChIKey: UUSRLUYCUKSBHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-oxo-2-sulfanyl-3,4-dihydroquinazolin-3-yl)propanoate
• IUPAC Traditional name: methyl 3-(4-oxo-2-sulfanylquinazolin-3-yl)propanoate
• Synonyms: methyl 3-(2-mercapto-4-oxoquinazolin-3(4H)-yl)propanoate

Database IDs

• MDL Number: MFCD06655836
• PubChem SID: 164305387
• PubChem CID: 4846176

CALCULATED PROPERTIES

• Acid pKa: 6.4308033
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8017576
• LogD (pH = 7.4): 1.0551825
• Log P: 1.8449181
• Molar Refractivity: 71.108 cm^3
• Polarizability: 26.241222 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.718

Product Information

• Purity: 95%