3-(oxolan-2-ylmethyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 34183
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: c1ccc2c(c1)c(=O)n(c(n2)S)CC1OCCC1
• Canonical SMILES: Sc1nc2ccccc2c(=O)n1CC1CCCO1
• InChI: InChI=1S/C13H14N2O2S/c16-12-10-5-1-2-6-11(10)14-13(18)15(12)8-9-4-3-7-17-9/h1-2,5-6,9H,3-4,7-8H2,(H,14,18)
• InChIKey: XKGHQFJXVMZVCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxolan-2-ylmethyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(oxolan-2-ylmethyl)-2-sulfanylquinazolin-4-one
• Synonyms: 2-Mercapto-3-(tetrahydrofuran-2-ylmethyl)-quinazolin-4(3H)-one; 2-mercapto-3-(tetrahydrofuran-2-ylmethyl)quinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD02596773
• PubChem SID: 160997490
• PubChem CID: 2911557

CALCULATED PROPERTIES

• Acid pKa: 6.4985347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3646688
• LogD (pH = 7.4): 1.6470265
• Log P: 2.402617
• Molar Refractivity: 73.8096 cm^3
• Polarizability: 27.248444 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.789

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%