5-methoxy-N-methyl-1H-indazol-3-amine

• ChemBase ID: 810767
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: N(C)c1n[nH]c2ccc(cc12)OC
• Canonical SMILES: CNc1n[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C9H11N3O/c1-10-9-7-5-6(13-2)3-4-8(7)11-12-9/h3-5H,1-2H3,(H2,10,11,12)
• InChIKey: PGQWBEZSZLMLQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-N-methyl-1H-indazol-3-amine
• IUPAC Traditional name: 5-methoxy-N-methyl-1H-indazol-3-amine
• Synonyms: 5-METHOXY-1H-INDAZOL-3-YL-METHYLAMINE

Database IDs

• CAS Number: 885271-81-8

CALCULATED PROPERTIES

• Acid pKa: 15.478343
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2041285
• LogD (pH = 7.4): 1.2058501
• Log P: 1.205872
• Molar Refractivity: 53.0436 cm^3
• Polarizability: 20.129862 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%