ethyl 2-(6-amino-1H-indazol-1-yl)acetate

• ChemBase ID: 265954
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: n1(ncc2c1cc(N)cc2)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1ncc2c1cc(N)cc2
• InChI: InChI=1S/C11H13N3O2/c1-2-16-11(15)7-14-10-5-9(12)4-3-8(10)6-13-14/h3-6H,2,7,12H2,1H3
• InChIKey: ZYBYZSAATYCNMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(6-amino-1H-indazol-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(6-aminoindazol-1-yl)acetate
• Synonyms: ethyl 2-(6-amino-1H-indazol-1-yl)acetate

Database IDs

• MDL Number: MFCD09727484
• PubChem SID: 164321864
• PubChem CID: 11063932

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.56851196
• LogD (pH = 7.4): 0.5717023
• Log P: 0.57174313
• Molar Refractivity: 71.5918 cm^3
• Polarizability: 23.89976 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.238

Product Information

• Purity: 95%