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Bendazac
CAS: 20187-55-7 | C16H14N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20187-55-7
Molecular Formula:
C16H14N2O3
Molecular Mass:
282.30 g/mol
Names and Synonyms:
Bendazac
Acetic acid, 2-[[1-(phenylmethyl)-1H-indazol-3-yl]oxy]-
Acetic acid, [(1-benzyl-1H-indazol-3-yl)oxy]-
Acetic acid, [[1-(phenylmethyl)-1H-indazol-3-yl]oxy]-
2-[[1-(Phenylmethyl)-1H-indazol-3-yl]oxy]acetic acid
Bendazac
1-Benzylindazole-3-oxyacetic acid
AF 983
(1-Benzyl-3-indazolyl)oxyacetic acid
Zildazac
Bindazac
Zildasac
Dogalina
Bendazolic acid
2-(1-Benzyl-1H-indazol-3-yloxy)acetic Acid
2-(1-Benzylindazol-3-yl)oxyacetic acid
2-((1-Benzyl-1H-indazol-3-yl)oxy)acetic acid
Identifiers:
SMILES:
O=C(O)COc1nn(Cc2ccccc2)c2ccccc12
InChI:
InChI=1S/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)
Key Properties
Melting Point
160 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.30 g/mol | CAS Common Chemistry |
| 282.29900000000004 g/mol | RDKit | |
| 282.10044230799997 g/mol | RDKit | |
| Canonical SMILES | O=C(O)COC1=NN(C=2C=CC=CC12)CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=BYFMCKSPFYVMOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160 °C | CAS Common Chemistry |
| Name | Bendazac | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 64.35 Ų | RDKit |
| LogP | 2.548 | RDKit |
| Molar Refractivity | 78.40780000000005 | RDKit |
