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

• ChemBase ID: 286203
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: n1(ncc2c1cccc2)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1ncc2c1cccc2
• InChI: InChI=1S/C11H12N2O2/c1-2-15-11(14)8-13-10-6-4-3-5-9(10)7-12-13/h3-7H,2,8H2,1H3
• InChIKey: CWBPDAREDFJTOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16685433
• PubChem SID: 180671734
• PubChem CID: 62140546

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4006581
• LogD (pH = 7.4): 1.400669
• Log P: 1.4006691
• Molar Refractivity: 66.8914 cm^3
• Polarizability: 22.767445 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C
• Hydrophobicity(logP): 2.134

Product Information

• Purity: 95%