2-(furan-2-yl)-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase ID: 30054
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: N1C(=O)c2c(NC1c1occc1)cccc2
• Canonical SMILES: O=C1NC(Nc2c1cccc2)c1ccco1
• InChI: InChI=1S/C12H10N2O2/c15-12-8-4-1-2-5-9(8)13-11(14-12)10-6-3-7-16-10/h1-7,11,13H,(H,14,15)
• InChIKey: QCRTXSVKRLCOBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC Traditional name: 2-(furan-2-yl)-2,3-dihydro-1H-quinazolin-4-one
• Synonyms: 2-Furan-2-yl-2,3-dihydro-1H-quinazolin-4-one

Database IDs

• MDL Number: MFCD00102818
• PubChem SID: 160993361
• PubChem CID: 656251

CALCULATED PROPERTIES

• Acid pKa: 11.636542
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.109413
• LogD (pH = 7.4): 2.1093893
• Log P: 2.1094131
• Molar Refractivity: 59.999 cm^3
• Polarizability: 21.881021 Å^3
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Rare Derivatives of Natural Compounds