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Molecule
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
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Basic Information
- CAS Registry Number
- 84504-69-8
- Molecular Formula
- C13H11Cl2N5O4
- Molecular Mass
- 372.17 g/mol
Identifiers
CAS Registry Number
84504-69-8
SMILES
N=c1nc(-c2cc(Cl)ccc2Cl)[nH]c(=N)[nH]1.O=C(O)/C=CC(=O)O
InChI Key
PJLVTVAIERNDEQ-BTJKTKAUSA-N
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-
Names and Synonyms
- 1,3,5-Triazine-2,4-Diamine, 6-(2,5-Dichlorophenyl)-, (2Z)-2-Butenedioate (1:1) Systematic Name
- 1,3,5-Triazine-2,4-diamine, 6-(2,5-dichlorophenyl)-, (2Z)-2-butenedioate (1:1) Synonym
- 1,3,5-Triazine-2,4-diamine, 6-(2,5-dichlorophenyl)-, (Z)-2-butenedioate (1:1) Synonym
- MN 1695 Synonym
- 2,4-Diamino-6-(2,5-dichlorophenyl)-s-triazine maleate Synonym
- Irsogladine maleate Synonym
- Gaslon Synonym
- Gaslon N Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 372.17 g/mol | CAS Common Chemistry |
| 372.1680000000001 g/mol | RDKit | |
| 372.168 g/mol | RDKit | |
| 372.162 g/mol | chempirical lib | |
| 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 |
| 166.77 Ų | RDKit | |
| LogP | 1.3823400000000001 | RDKit |
| 1.3823 | RDKit | |
| Molar Refractivity | 84.51540000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 371.01880919199994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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.
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MW = 372.17 g/mol. Edit any field — others recompute live.
