3-(1-methoxypropan-2-yl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 230328
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: n1(c(nc2c(c1=O)cccc2)S)C(COC)C
• Canonical SMILES: COCC(n1c(S)nc2c(c1=O)cccc2)C
• InChI: InChI=1S/C12H14N2O2S/c1-8(7-16-2)14-11(15)9-5-3-4-6-10(9)13-12(14)17/h3-6,8H,7H2,1-2H3,(H,13,17)
• InChIKey: LEISBXJTHKRKIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methoxypropan-2-yl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(1-methoxypropan-2-yl)-2-sulfanylquinazolin-4-one
• Synonyms: 2-Mercapto-3-(2-methoxy-1-methyl-ethyl)-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD03483853
• PubChem SID: 164286238
• PubChem CID: 3792084

CALCULATED PROPERTIES

• Acid pKa: 6.5087647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3168304
• LogD (pH = 7.4): 1.6036603
• Log P: 2.3536274
• Molar Refractivity: 71.0172 cm^3
• Polarizability: 26.133244 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.259

Product Information

• Purity: 95%