5-methoxy-2,3-dihydro-1H-indazol-3-one

• ChemBase ID: 802384
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: c1(=O)[nH][nH]c2ccc(cc12)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)[nH][nH]2
• InChI: InChI=1S/C8H8N2O2/c1-12-5-2-3-7-6(4-5)8(11)10-9-7/h2-4H,1H3,(H2,9,10,11)
• InChIKey: JVIODNHCPBUTPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2,3-dihydro-1H-indazol-3-one
• IUPAC Traditional name: 5-methoxy-1,2-dihydroindazol-3-one
• Synonyms: 1,2-DIHYDRO-5-METHOXY-3H-INDAZOL-3-ONE

Database IDs

• CAS Number: 99719-37-6

CALCULATED PROPERTIES

• Acid pKa: 11.231238
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4451376
• LogD (pH = 7.4): 1.4451092
• Log P: 1.4451721
• Molar Refractivity: 45.2222 cm^3
• Polarizability: 16.120054 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%