5-methoxy-1H-indazole

• ChemBase ID: 293523
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: COc1cc2c([nH]nc2)cc1
• Canonical SMILES: COc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C8H8N2O/c1-11-7-2-3-8-6(4-7)5-9-10-8/h2-5H,1H3,(H,9,10)
• InChIKey: GZWWDKIVVTXLFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1H-indazole
• IUPAC Traditional name: 5-methoxy-1H-indazole
• Synonyms: 5-Methoxy-1H-indazole

Database IDs

• CAS Number: 94444-96-9
• PubChem SID: 180679054
• PubChem CID: 13346860

CALCULATED PROPERTIES

• Acid pKa: 12.612377
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1385988
• LogD (pH = 7.4): 1.1386334
• Log P: 1.1386365
• Molar Refractivity: 42.5363 cm^3
• Polarizability: 17.166979 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%