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

• ChemBase ID: 250378
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: n1(c(nc2c(c1=O)cccc2)S)C(C(=O)O)C(C)C
• Canonical SMILES: CC(C(n1c(S)nc2c(c1=O)cccc2)C(=O)O)C
• InChI: InChI=1S/C13H14N2O3S/c1-7(2)10(12(17)18)15-11(16)8-5-3-4-6-9(8)14-13(15)19/h3-7,10H,1-2H3,(H,14,19)(H,17,18)
• InChIKey: JDVLHXBAGNDVMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07366394
• PubChem SID: 164306288
• PubChem CID: 13984554

CALCULATED PROPERTIES

• Acid pKa: 3.3567038
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.74484164
• LogD (pH = 7.4): -1.2457296
• Log P: 2.7706184
• Molar Refractivity: 75.129 cm^3
• Polarizability: 27.828428 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.667

Product Information

• Purity: 95%