[6-(benzyloxy)-1H-indazol-3-yl]methanamine

• ChemBase ID: 811226
• Molecular Formular: C15H15N3O
• Molecular Mass: 253.2991
• Monoisotopic Mass: 253.12151212
• SMILES: NCc1n[nH]c2cc(ccc12)OCc1ccccc1
• Canonical SMILES: NCc1n[nH]c2c1ccc(c2)OCc1ccccc1
• InChI: InChI=1S/C15H15N3O/c16-9-15-13-7-6-12(8-14(13)17-18-15)19-10-11-4-2-1-3-5-11/h1-8H,9-10,16H2,(H,17,18)
• InChIKey: MESMKKLRQOQTAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(benzyloxy)-1H-indazol-3-yl]methanamine
• IUPAC Traditional name: [6-(benzyloxy)-1H-indazol-3-yl]methanamine
• Synonyms: C-(6-BENZYLOXY-1H-INDAZOL-3-YL)-METHYLAMINE

Database IDs

• CAS Number: 885271-08-9

CALCULATED PROPERTIES

• Acid pKa: 12.324457
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.72575784
• LogD (pH = 7.4): 0.7836026
• Log P: 2.07035
• Molar Refractivity: 75.1001 cm^3
• Polarizability: 30.159916 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%