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Molecule
Irsogladine
CAS: 57381-26-7 · C9H7Cl2N5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57381-26-7
- Molecular Formula
- C9H7Cl2N5
- Molecular Mass
- 256.10 g/mol
Identifiers
CAS Registry Number
57381-26-7
SMILES
N=c1nc(-c2cc(Cl)ccc2Cl)[nH]c(=N)[nH]1
InChI Key
ATCGGEJZONJOCL-UHFFFAOYSA-N
InChI
InChI=1S/C9H7Cl2N5/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7/h1-3H,(H4,12,13,14,15,16)
Names and Synonyms
- Irsogladine Common Name
- 1,3,5-Triazine-2,4-diamine, 6-(2,5-dichlorophenyl)- Synonym
- 6-(2,5-Dichlorophenyl)-1,3,5-triazine-2,4-diamine Synonym
- 2,4-Diamino-6-(2,5-dichlorophenyl)-s-triazine Synonym
- 2,4-Diamino-6-(2,5-dichlorophenyl)-1,3,5-triazine Synonym
- Irsogladine Synonym
- Dicloguamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.10 g/mol | CAS Common Chemistry |
| 256.096 g/mol | RDKit | |
| 256.09 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Irsogladine | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=CC(Cl)=C(C1)C=2N=C(N=C(N2)N)N | CAS Common Chemistry |
| InChI | InChI=1S/C9H7Cl2N5/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7/h1-3H,(H4,12,13,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=ATCGGEJZONJOCL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 268-269 °C | CAS Common Chemistry |
| Name | Irsogladine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.16999999999999 Ų | RDKit |
| 92.17 Ų | RDKit | |
| LogP | 1.67054 | RDKit |
| 1.6705 | RDKit | |
| Molar Refractivity | 60.10379999999999 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 255.00785058399998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 256.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7Cl2N5.
