N-(pyridin-3-ylmethyl)-2H-indazol-6-amine

• ChemBase ID: 269208
• Molecular Formular: C13H12N4
• Molecular Mass: 224.26118
• Monoisotopic Mass: 224.1061964
• SMILES: c12c(ccc(c1)NCc1cnccc1)c[nH]n2
• Canonical SMILES: c1ccc(cn1)CNc1ccc2c(c1)n[nH]c2
• InChI: InChI=1S/C13H12N4/c1-2-10(7-14-5-1)8-15-12-4-3-11-9-16-17-13(11)6-12/h1-7,9,15H,8H2,(H,16,17)
• InChIKey: MODCDMXXWXCGLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-2H-indazol-6-amine
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-2H-indazol-6-amine
• Synonyms: N-(pyridin-3-ylmethyl)-2H-indazol-6-amine

Database IDs

• MDL Number: MFCD12044511
• PubChem SID: 164325118
• PubChem CID: 43743426

CALCULATED PROPERTIES

• Acid pKa: 14.332028
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5586435
• LogD (pH = 7.4): 1.631306
• Log P: 1.6323357
• Molar Refractivity: 68.4731 cm^3
• Polarizability: 26.346695 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.764

Product Information

• Purity: 95%