N-(furan-2-ylmethyl)-2H-indazol-6-amine

• ChemBase ID: 269206
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: c12c(ccc(c1)NCc1occc1)c[nH]n2
• Canonical SMILES: c1coc(c1)CNc1ccc2c(c1)n[nH]c2
• InChI: InChI=1S/C12H11N3O/c1-2-11(16-5-1)8-13-10-4-3-9-7-14-15-12(9)6-10/h1-7,13H,8H2,(H,14,15)
• InChIKey: MSJLCOOJSOLLPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-2H-indazol-6-amine
• IUPAC Traditional name: N-(furan-2-ylmethyl)-2H-indazol-6-amine
• Synonyms: N-(furan-2-ylmethyl)-2H-indazol-6-amine

Database IDs

• MDL Number: MFCD12044512
• PubChem SID: 164325116
• PubChem CID: 43743428

CALCULATED PROPERTIES

• Acid pKa: 14.330293
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9098355
• LogD (pH = 7.4): 1.9102495
• Log P: 1.9102548
• Molar Refractivity: 63.0209 cm^3
• Polarizability: 24.081133 Å^3
• Polar Surface Area: 53.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.437

Product Information

• Purity: 95%