3-(4-methoxyphenyl)-1H-indazol-5-amine

• ChemBase ID: 797249
• Molecular Formular: C14H13N3O
• Molecular Mass: 239.27252
• Monoisotopic Mass: 239.10586205
• SMILES: c1(n[nH]c2ccc(cc12)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c2c1cc(N)cc2
• InChI: InChI=1S/C14H13N3O/c1-18-11-5-2-9(3-6-11)14-12-8-10(15)4-7-13(12)16-17-14/h2-8H,15H2,1H3,(H,16,17)
• InChIKey: CKJCACIVGSFXTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-1H-indazol-5-amine
• IUPAC Traditional name: 3-(4-methoxyphenyl)-1H-indazol-5-amine
• Synonyms: 3-(4-Methoxyphenyl)-1H-indazol-5-aMine

Database IDs

• CAS Number: 770701-75-2

CALCULATED PROPERTIES

• Acid pKa: 14.654103
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3402598
• LogD (pH = 7.4): 2.3427541
• Log P: 2.342786
• Molar Refractivity: 72.0009 cm^3
• Polarizability: 29.328176 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%