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1,3,5-Triazine-2,4-Diamine, 6-(2,5-Dichlorophenyl)-, (2Z)-2-Butenedioate (1:1)
CAS: 84504-69-8 | C13H11Cl2N5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84504-69-8
Molecular Formula:
C13H11Cl2N5O4
Molecular Mass:
372.17 g/mol
Names and Synonyms:
1,3,5-Triazine-2,4-Diamine, 6-(2,5-Dichlorophenyl)-, (2Z)-2-Butenedioate (1:1)
1,3,5-Triazine-2,4-diamine, 6-(2,5-dichlorophenyl)-, (2Z)-2-butenedioate (1:1)
1,3,5-Triazine-2,4-diamine, 6-(2,5-dichlorophenyl)-, (Z)-2-butenedioate (1:1)
MN 1695
2,4-Diamino-6-(2,5-dichlorophenyl)-s-triazine maleate
Irsogladine maleate
Gaslon
Gaslon N
Identifiers:
SMILES:
N=c1nc(-c2cc(Cl)ccc2Cl)[nH]c(=N)[nH]1.O=C(O)/C=CC(=O)O
InChI:
InChI=1S/C9H7Cl2N5.C4H4O4/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7;5-3(6)1-2-4(7)8/h1-3H,(H4,12,13,14,15,16);1-2H,(H,5,6)(H,7,8)/b;2-1-
Key Properties
Melting Point
205 °C (decomp)
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 | 372.17 g/mol | CAS Common Chemistry |
| 372.1680000000001 g/mol | RDKit | |
| 371.01880919199994 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC(=O)O.ClC=1C=CC(Cl)=C(C1)C=2N=C(N=C(N2)N)N | CAS Common Chemistry |
| InChI | InChI=1S/C9H7Cl2N5.C4H4O4/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7;5-3(6)1-2-4(7)8/h1-3H,(H4,12,13,14,15,16);1-2H,(H,5,6)(H,7,8)/b;2-1- | CAS Common Chemistry |
| InChI Key | InChIKey=PJLVTVAIERNDEQ-BTJKTKAUSA-N | CAS Common Chemistry |
| Melting Point | 205 °C (decomp) | CAS Common Chemistry |
| Name | 1,3,5-Triazine-2,4-diamine, 6-(2,5-dichlorophenyl)-, (2Z)-2-butenedioate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 166.76999999999995 Ų | RDKit |
| LogP | 1.3823400000000001 | RDKit |
| Molar Refractivity | 84.51540000000001 | RDKit |
