2H,4H-chromeno[4,3-c]pyrazole

• ChemBase ID: 41737
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: c12c(c[nH]n2)COc2c1cccc2
• Canonical SMILES: c1ccc2c(c1)c1n[nH]cc1CO2
• InChI: InChI=1S/C10H8N2O/c1-2-4-9-8(3-1)10-7(6-13-9)5-11-12-10/h1-5H,6H2,(H,11,12)
• InChIKey: HESSNIBRKZKEDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,4H-chromeno[4,3-c]pyrazole
• IUPAC Traditional name: 2H,4H-chromeno[4,3-c]pyrazole
• Synonyms: 2,4-Dihydrochromeno[4,3-c]pyrazole

Database IDs

• MDL Number: MFCD05256136
• PubChem SID: 162046500
• PubChem CID: 3785748

CALCULATED PROPERTIES

• Acid pKa: 13.124558
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9040151
• LogD (pH = 7.4): 1.9040601
• Log P: 1.9040616
• Molar Refractivity: 49.5274 cm^3
• Polarizability: 19.889519 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 °C; 170°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%