6-methoxy-1H-indazole-3-carbonitrile

• ChemBase ID: 810733
• Molecular Formular: C9H7N3O
• Molecular Mass: 173.17138
• Monoisotopic Mass: 173.05891186
• SMILES: c1(n[nH]c2cc(ccc12)OC)C#N
• Canonical SMILES: COc1ccc2c(c1)[nH]nc2C#N
• InChI: InChI=1S/C9H7N3O/c1-13-6-2-3-7-8(4-6)11-12-9(7)5-10/h2-4H,1H3,(H,11,12)
• InChIKey: QAJXYNLOGLGDCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1H-indazole-3-carbonitrile
• IUPAC Traditional name: 6-methoxy-1H-indazole-3-carbonitrile
• Synonyms: 6-METHOXY-1H-INDAZOLE-3-CARBONITRILE

Database IDs

• CAS Number: 691900-59-1

CALCULATED PROPERTIES

• Acid pKa: 10.861503
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3805808
• LogD (pH = 7.4): 1.3804365
• Log P: 1.3805829
• Molar Refractivity: 47.8859 cm^3
• Polarizability: 18.99717 Å^3
• Polar Surface Area: 61.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%