1-methyl-4-phenoxy-1H-indazol-3-amine

• ChemBase ID: 73873
• Molecular Formular: C14H13N3O
• Molecular Mass: 239.27252
• Monoisotopic Mass: 239.10586205
• SMILES: O(c1ccccc1)c1cccc2c1c(nn2C)N
• Canonical SMILES: Nc1nn(c2c1c(ccc2)Oc1ccccc1)C
• InChI: InChI=1S/C14H13N3O/c1-17-11-8-5-9-12(13(11)14(15)16-17)18-10-6-3-2-4-7-10/h2-9H,1H3,(H2,15,16)
• InChIKey: WRWPMLQRWYBBLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-phenoxy-1H-indazol-3-amine
• IUPAC Traditional name: 1-methyl-4-phenoxyindazol-3-amine
• Synonyms: 1-Methyl-4-phenoxy-1H-indazol-3-ylamine; 3-Amino-1-methyl-4-phenoxy-1H-indazole

Database IDs

• MDL Number: MFCD09864805
• PubChem SID: 162038792
• PubChem CID: 26369217

CALCULATED PROPERTIES

• Acid pKa: 19.392126
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.684724
• LogD (pH = 7.4): 2.6857889
• Log P: 2.6858025
• Molar Refractivity: 82.5438 cm^3
• Polarizability: 27.889172 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true