N-[(2-ethoxyphenyl)methyl]-2H-indazol-6-amine

• ChemBase ID: 235483
• Molecular Formular: C16H17N3O
• Molecular Mass: 267.32568
• Monoisotopic Mass: 267.13716218
• SMILES: c12c(ccc(c1)NCc1c(OCC)cccc1)c[nH]n2
• Canonical SMILES: CCOc1ccccc1CNc1ccc2c(c1)n[nH]c2
• InChI: InChI=1S/C16H17N3O/c1-2-20-16-6-4-3-5-13(16)10-17-14-8-7-12-11-18-19-15(12)9-14/h3-9,11,17H,2,10H2,1H3,(H,18,19)
• InChIKey: HCUVTCFPHBACPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethoxyphenyl)methyl]-2H-indazol-6-amine
• IUPAC Traditional name: N-[(2-ethoxyphenyl)methyl]-2H-indazol-6-amine
• Synonyms: N-[(2-ethoxyphenyl)methyl]-2H-indazol-6-amine

Database IDs

• MDL Number: MFCD22056427
• PubChem SID: 164291393
• PubChem CID: 3739619

CALCULATED PROPERTIES

• Acid pKa: 14.331992
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0480714
• LogD (pH = 7.4): 3.0491312
• Log P: 3.0491447
• Molar Refractivity: 81.8418 cm^3
• Polarizability: 31.609135 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.708

Product Information

• Purity: 95%