HuagongsheHuagongshe Chemistry Print Report · For research reference only
4-Amino-2-chloropyrimidine-5-carbonitrile
BUTTPARK 60\40-60 · 4-amino-2-chloropyrimidine-5-nitrile · 4-AMINO-2-CHLOROPYRIMIDINE-5-CARBOXNITR& · 4-Amino-2-chloropyrimidine-5-carbonitrile · 4-AMINO-2-CHLORO-5-PYRIMIDINECARBONITRILE · 5-PyriMidinecarbonitrile, 4-aMino-2-chloro- · 4-Amino-2-chloropyrimidine-5-carbonitrile ,97% · 4-Amino-2-chloropyrimidine-5-carbonitrile , Tech.
Identifiers & Physical Properties
| CAS No. | 94741-69-2 |
|---|---|
| Molecular formula | C5H3ClN4 |
| Average molar mass | 154.56 g/mol |
| Monoisotopic mass | 154.00462378 g/mol |
| SMILES | N#Cc1cnc(Cl)nc1N |
| InChIKey | WDHFCSOENXEMRC-UHFFFAOYSA-N |
| PubChem CID | 2801166 |
| ChEMBL | CHEMBL1980853 |
| EC No. | 625-430-1 |
| DTXSID | DTXSID60384217 |
Chemical & Physical Properties
| XLogP | 1.1 |
|---|---|
| Topological polar surface area | 75.6 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 0 |
| Heavy atoms | 10 |
| Formal charge | 0 |
| Complexity | 162 |
| Melting point | 200 °C (dec.) (lit.) |
| Boiling point | 435.0±30.0 °C(Predicted) |
| Density | 1.53±0.1 g/cm3(Predicted) |
| Storage conditions | 2-8°C(protect from light) |
| Solubility | DMF, DMSO, Methanol, Water |
| pKa (acidity coefficient) | -0.68±0.10(Predicted) |
| Physical state | Powder or Flakes |
| Color | Brown |
| InChI | InChI=1S/C5H3ClN4/c6-5-9-2-3(1-7)4(8)10-5/h2H,(H2,8,9,10) |
| InChIKey | WDHFCSOENXEMRC-UHFFFAOYSA-N |
| SMILES | C1(Cl)=NC=C(C#N)C(N)=N1 |
| CAS DataBase Reference | 94741-69-2(CAS DataBase Reference) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS05,GHS07 |
| Signal word | Danger |
| GHS hazard statements | H302-H315-H317-H318-H335 |
| GHS precautionary statements | P280-P301+P312+P330-P302+P352-P305+P351+P338+P310 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Faceshields, Gloves |
| Hazard symbols | Xn |
| Risk statements (R) | 22-37/38-41-43 |
| Safety statements (S) | 26-36/37/39 |
| UN transport number | UN3439 |
| Water hazard class (WGK) | 3 |
| Hazard Note | Harmful |
| Hazard class | 6.1Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2Skin Sens. 1STOT SE 3 |
| Packing group | III |
| Customs code | 29335990 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Faceshields, Gloves |
| Water hazard class (WGK) | 3 |
| UN transport number | UN3439 |
| Customs code | 29335990 |
| Risk statements (R) | 22-37/38-41-43 |
| Signal word | Danger |
| GHS pictogram | GHS05,GHS07 |
| Hazard symbols | Xn |
| hazard_note | Harmful |
| Safety statements (S) | 26-36/37/39 |
| Hazard class | 6.1Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2Skin Sens. 1STOT SE 3 |
| Storage class | 11 - Combustible Solids |
| Packing group | III |
| Target organs | Respiratory system |
| GHS hazard statements | H302-H315-H317-H318-H335 |
| GHS precautionary statements | P280-P301+P312+P330-P302+P352-P305+P351+P338+P310 |
Applications & Uses
Uses
4-Amino-2-chloropyrimidine-5-carbonitrile is a potential substituent in the synthesis of anti-anxiety, anti-depressant and anti-psychotic agents.