2,6-dihydro-1H-indazol-6-one

• ChemBase ID: 294039
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: O=c1cc2[nH][nH]cc2cc1
• Canonical SMILES: O=c1ccc2c(c1)[nH][nH]c2
• InChI: InChI=1S/C7H6N2O/c10-6-2-1-5-4-8-9-7(5)3-6/h1-4,8-9H
• InChIKey: FVCQWGDUOULXIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dihydro-1H-indazol-6-one
• IUPAC Traditional name: 1,2-dihydroindazol-6-one
• Synonyms: 6-Hydroxyindazole

Database IDs

• CAS Number: 23244-88-4
• MDL Number: MFCD00022788
• PubChem SID: 180679570
• PubChem CID: 90041

CALCULATED PROPERTIES

• Acid pKa: 8.560672
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.26652002
• LogD (pH = 7.4): -0.2921582
• Log P: -0.2661605
• Molar Refractivity: 61.3307 cm^3
• Polarizability: 13.792417 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%