6-methoxy-1H-indazole

• ChemBase ID: 63415
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: c12[nH]ncc1ccc(OC)c2
• Canonical SMILES: COc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C8H8N2O/c1-11-7-3-2-6-5-9-10-8(6)4-7/h2-5H,1H3,(H,9,10)
• InChIKey: CYEQSOYROKGJDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1H-indazole
• IUPAC Traditional name: 6-methoxy-1H-indazole
• Synonyms: 6-Methoxyindazole; 6-Methoxy-1H-indazole

Database IDs

• CAS Number: 3522/7/4; 3189-13-7; 3522-07-4
• MDL Number: MFCD09261132
• PubChem SID: 162029154
• PubChem CID: 12639202

CALCULATED PROPERTIES

• Log P: 1.1386365
• Molar Refractivity: 42.5363 cm^3
• Polarizability: 17.166601 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 12.9038925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.138612
• LogD (pH = 7.4): 1.1386348

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%; 98%