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Tyrphostin 23
CAS: 118409-57-7 | C10H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
118409-57-7
Molecular Formula:
C10H6N2O2
Molecular Mass:
186.17 g/mol
Names and Synonyms:
Tyrphostin 23
Propanedinitrile, 2-[(3,4-dihydroxyphenyl)methylene]-
Propanedinitrile, [(3,4-dihydroxyphenyl)methylene]-
2-[(3,4-Dihydroxyphenyl)methylene]propanedinitrile
RG 50810
RG 50858
AG 18
AG 18 (pharmaceutical)
TX 825
Tyrphostin 23
Tyrphostin AG 18
Tyrphostin A 23
2-(3,4-Dihydroxybenzylidene)malononitrile
(3,4-Dihydroxybenzylidene)malononitrile
2-[(3,4-Dihydroxyphenyl)methylidene]propanedinitrile
Identifiers:
SMILES:
N#CC(C#N)=Cc1ccc(O)c(O)c1
InChI:
InChI=1S/C10H6N2O2/c11-5-8(6-12)3-7-1-2-9(13)10(14)4-7/h1-4,13-14H
Key Properties
Melting Point
225 °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 | 186.17 g/mol | CAS Common Chemistry |
| 186.042927432 g/mol | RDKit | |
| Canonical SMILES | N#CC(C#N)=CC1=CC=C(O)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6N2O2/c11-5-8(6-12)3-7-1-2-9(13)10(14)4-7/h1-4,13-14H | CAS Common Chemistry |
| InChI Key | InChIKey=VTJXFTPMFYAJJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 225 °C | CAS Common Chemistry |
| Name | Tyrphostin 23 | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 88.04 Ų | RDKit |
| LogP | 1.52836 | RDKit |
| Molar Refractivity | 48.97460000000002 | RDKit |
