3-(1-hydroxybutan-2-yl)-6,7-dimethoxy-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 233863
• Molecular Formular: C14H18N2O4S
• Molecular Mass: 310.36872
• Monoisotopic Mass: 310.09872807
• SMILES: n1(c(=O)c2c(nc1S)cc(c(c2)OC)OC)C(CO)CC
• Canonical SMILES: CCC(n1c(S)nc2c(c1=O)cc(c(c2)OC)OC)CO
• InChI: InChI=1S/C14H18N2O4S/c1-4-8(7-17)16-13(18)9-5-11(19-2)12(20-3)6-10(9)15-14(16)21/h5-6,8,17H,4,7H2,1-3H3,(H,15,21)
• InChIKey: NXHLWUWLYVEPPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-hydroxybutan-2-yl)-6,7-dimethoxy-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(1-hydroxybutan-2-yl)-6,7-dimethoxy-2-sulfanylquinazolin-4-one
• Synonyms: 3-[1-(hydroxymethyl)propyl]-2-mercapto-6,7-dimethoxyquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD04625507
• PubChem SID: 164289773
• PubChem CID: 4829949

CALCULATED PROPERTIES

• Acid pKa: 6.3932214
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8696731
• LogD (pH = 7.4): 1.1085564
• Log P: 1.9176809
• Molar Refractivity: 83.7164 cm^3
• Polarizability: 31.142979 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.828

Product Information

• Purity: 95%