6-methoxy-3-methyl-2H-indazole

• ChemBase ID: 66982
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: [nH]1nc(c2ccc(cc12)OC)C
• Canonical SMILES: COc1ccc2c(c1)[nH]nc2C
• InChI: InChI=1S/C9H10N2O/c1-6-8-4-3-7(12-2)5-9(8)11-10-6/h3-5H,1-2H3,(H,10,11)
• InChIKey: VDRWFBGSDLRPLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-methyl-2H-indazole; 6-methoxy-3-methyl-1H-indazole
• IUPAC Traditional name: 6-methoxy-3-methyl-2H-indazole; 6-methoxy-3-methyl-1H-indazole
• Synonyms: 6-Methoxy-3-methyl-1H-indazole

Database IDs

• CAS Number: 7746-29-4
• MDL Number: MFCD07780793
• PubChem SID: 162032718
• PubChem CID: 22290992

CALCULATED PROPERTIES

• Acid pKa: 14.223218
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6945007
• LogD (pH = 7.4): 1.694645
• Log P: 1.694647
• Molar Refractivity: 47.4365 cm^3
• Polarizability: 18.937323 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%