1H,4H,5H,7H-pyrano[3,4-b]pyrrol-7-one

• ChemBase ID: 240596
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: c12C(=O)OCCc1cc[nH]2
• Canonical SMILES: O=C1OCCc2c1[nH]cc2
• InChI: InChI=1S/C7H7NO2/c9-7-6-5(1-3-8-6)2-4-10-7/h1,3,8H,2,4H2
• InChIKey: GGCHOXAZSLTWIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,4H,5H,7H-pyrano[3,4-b]pyrrol-7-one
• IUPAC Traditional name: 1H,4H,5H-pyrano[3,4-b]pyrrol-7-one
• Synonyms: 1H,4H,5H,7H-pyrano[3,4-b]pyrrol-7-one

Database IDs

• MDL Number: MFCD12923469
• PubChem SID: 164296506
• PubChem CID: 55299186

CALCULATED PROPERTIES

• Acid pKa: 12.376275
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8164965
• LogD (pH = 7.4): 0.8164921
• Log P: 0.81649655
• Molar Refractivity: 36.0292 cm^3
• Polarizability: 13.598713 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.26

Product Information

• Purity: 95%