HuagongsheHuagongshe Chemistry Print Report · For research reference only
4,5-Pyrimidinediamine, 6-chloro-
6-Chloropyrimidine-4,5-diamine · 100063 · NSC 36907 · 4-ChloropyriMidine-5,6-diaMine · 4,5-DiaMino-6-chloropyriMidine · 6-Chloro-4,5-diaminopyrimidine · 6-Chloro-4,5-pyrimidinediamine · 5 6-DIAMINO-4-CHLOROPYRIMIDINE
Identifiers & Physical Properties
| CAS No. | 4316-98-7 |
|---|---|
| Molecular formula | C4H5ClN4 |
| Average molar mass | 144.56 g/mol |
| Monoisotopic mass | 144.02027384 g/mol |
| SMILES | Nc1ncnc(Cl)c1N |
| InChIKey | VNSFICAUILKARD-UHFFFAOYSA-N |
| PubChem CID | 78010 |
| EC No. | 224-341-1 |
| DTXSID | DTXSID8063410 |
Chemical & Physical Properties
| XLogP | 0.1 |
|---|---|
| Topological polar surface area | 77.8 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 0 |
| Heavy atoms | 9 |
| Formal charge | 0 |
| Complexity | 98.6 |
| Melting point | 252 °C (decomp) |
| Boiling point | 336.7±37.0 °C(Predicted) |
| Density | 1.565 |
| Flash point | 157℃ |
| Storage conditions | under inert gas (nitrogen or Argon) at 2–8 °C |
| Solubility | DMSO (Sparingly), Methanol (Slightly) |
| Physical state | powder to crystal |
| pKa (acidity coefficient) | 2.39±0.10(Predicted) |
| Color | White to Amber to Dark green |
| λmax | 305nm(lit.) |
| Stability | Hygroscopic |
| InChI | InChI=1S/C4H5ClN4/c5-3-2(6)4(7)9-1-8-3/h1H,6H2,(H2,7,8,9) |
| InChIKey | VNSFICAUILKARD-UHFFFAOYSA-N |
| SMILES | C1=NC(Cl)=C(N)C(N)=N1 |
| CAS DataBase Reference | 4316-98-7 |
| EPA Substance Registry System | 4,5-Pyrimidinediamine, 6-chloro- (4316-98-7) |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338 |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-36 |
| TSCA inventory status | TSCA listed |
| Customs code | 29335990 |
Safety & Regulations
| GHS classification | WarningH302 (95%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (95%) |
| TSCA inventory status | TSCA listed |
| Customs code | 29335990 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Safety statements (S) | 26-36 |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338 |
Applications & Uses
Uses
4-Amino-6-chloropyrimidin-5-ylamine is a chlorinated diaminopyrimidine used in the preparation of various bioactive choloropurine derivatives.