1H,6H-[1,3]dioxolo[4,5-f]indazole

• ChemBase ID: 249060
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: n1[nH]c2c(cc3c(c2)OCO3)c1
• Canonical SMILES: C1Oc2c(O1)cc1c(c2)[nH]nc1
• InChI: InChI=1S/C8H6N2O2/c1-5-3-9-10-6(5)2-8-7(1)11-4-12-8/h1-3H,4H2,(H,9,10)
• InChIKey: MIBMVQGBOOPQNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,6H-[1,3]dioxolo[4,5-f]indazole
• IUPAC Traditional name: 1H,6H-[1,3]dioxolo[4,5-f]indazole
• Synonyms: 1H,6H-[1,3]dioxolo[4,5-f]indazole

Database IDs

• MDL Number: MFCD10696800
• PubChem SID: 164304970
• PubChem CID: 21480987

CALCULATED PROPERTIES

• Acid pKa: 13.722877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9194985
• LogD (pH = 7.4): 0.9195404
• Log P: 0.9195412
• Molar Refractivity: 41.84 cm^3
• Polarizability: 17.09696 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.99

Product Information

• Purity: 95%