2H,3H,5H-[1,3]oxazolo[2,3-b]quinazolin-5-one

• ChemBase ID: 120096
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n12c(nc3c(c1=O)cccc3)OCC2
• Canonical SMILES: O=c1c2ccccc2nc2n1CCO2
• InChI: InChI=1S/C10H8N2O2/c13-9-7-3-1-2-4-8(7)11-10-12(9)5-6-14-10/h1-4H,5-6H2
• InChIKey: QBEBJBXQJGORQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,5H-[1,3]oxazolo[2,3-b]quinazolin-5-one
• IUPAC Traditional name: 2H,3H-[1,3]oxazolo[2,3-b]quinazolin-5-one
• Synonyms: 2H-oxazolo[2,3-b]quinazolin-5(3H)-one; 2,3-Dihydro-5H-oxazolo[2,3-b]quinazolin-5-one; 2H,3H,5H-[1,3]oxazolo[2,3-b]quinazolin-5-one; 2,3-二氢-5H-噁唑并[2,3-b]喹唑啉-5-酮

Database IDs

• CAS Number: 52727-44-3
• MDL Number: MFCD00209576
• PubChem SID: 24866828; 162214449
• PubChem CID: 726944

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4117666
• LogD (pH = 7.4): 1.4118155
• Log P: 1.4118161
• Molar Refractivity: 52.2101 cm^3
• Polarizability: 18.653393 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-163 °C(lit.); 163 - 165°C
• Hydrophobicity(logP): 0.838

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C10H8N2O2
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 428981

Packaging
5 g in glass bottle