methyl 4-{[(2H-indazol-6-yl)amino]methyl}benzoate

• ChemBase ID: 235362
• Molecular Formular: C16H15N3O2
• Molecular Mass: 281.3092
• Monoisotopic Mass: 281.11642674
• SMILES: c12c(ccc(c1)NCc1ccc(C(=O)OC)cc1)c[nH]n2
• Canonical SMILES: COC(=O)c1ccc(cc1)CNc1ccc2c(c1)n[nH]c2
• InChI: InChI=1S/C16H15N3O2/c1-21-16(20)12-4-2-11(3-5-12)9-17-14-7-6-13-10-18-19-15(13)8-14/h2-8,10,17H,9H2,1H3,(H,18,19)
• InChIKey: YSRXMDDXUACNIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(2H-indazol-6-yl)amino]methyl}benzoate
• IUPAC Traditional name: methyl 4-[(2H-indazol-6-ylamino)methyl]benzoate
• Synonyms: methyl 4-[(2H-indazol-6-ylamino)methyl]benzoate

Database IDs

• MDL Number: MFCD22056409
• PubChem SID: 164291272
• PubChem CID: 30979983

CALCULATED PROPERTIES

• Acid pKa: 14.332079
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8522165
• LogD (pH = 7.4): 2.8534691
• Log P: 2.853485
• Molar Refractivity: 82.6553 cm^3
• Polarizability: 31.635157 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 3.229

Product Information

• Purity: 95%