6-methoxy-1-methyl-1H-indazol-3-amine

• ChemBase ID: 80155
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: n1(c2c(ccc(c2)OC)c(n1)N)C
• Canonical SMILES: COc1ccc2c(c1)n(C)nc2N
• InChI: InChI=1S/C9H11N3O/c1-12-8-5-6(13-2)3-4-7(8)9(10)11-12/h3-5H,1-2H3,(H2,10,11)
• InChIKey: CXHKBOGVQFHMCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1-methyl-1H-indazol-3-amine
• IUPAC Traditional name: 6-methoxy-1-methylindazol-3-amine
• Synonyms: 6-Methoxy-1-methyl-1H-indazol-3-amine; 3-Amino-6-methoxy-1-methyl-1H-indazole

Database IDs

• MDL Number: MFCD09998750
• PubChem SID: 162067275
• PubChem CID: 28875314

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0268111
• LogD (pH = 7.4): 1.0278311
• Log P: 1.0278441
• Molar Refractivity: 62.7662 cm^3
• Polarizability: 20.047926 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-165°C

Safety Information

• Storage Warning: Harmful/Irritant