HuagongsheHuagongshe Chemistry Print Report · For research reference only
KR-32568
KR 32568,KR32568 · KR-32568, 10 mM in DMSO · KR-32568 >=98% (HPLC), solid · N-Carbamimidoyl-5-(5-fluoro-2-methylphenyl)furan-2-carboxamide · 2-Furancarboxamide, N-(aminoiminomethyl)-5-(5-fluoro-2-methylphenyl)-
Identifiers & Physical Properties
| CAS No. | 852146-73-7 |
|---|---|
| Molecular formula | C13H12FN3O2 |
| Average molar mass | 261.25 g/mol |
| Monoisotopic mass | 261.0913548 g/mol |
| SMILES | Cc1ccc(F)cc1-c1ccc(C(=O)N=C(N)N)o1 |
| InChIKey | DTLDHYBZLVASJQ-UHFFFAOYSA-N |
| PubChem CID | 11368995 |
| ChEMBL | CHEMBL189789 |
| EC No. | 632-941-3 |
| DTXSID | DTXSID60463814 |
Chemical & Physical Properties
| XLogP | 2.4 |
|---|---|
| Topological polar surface area | 94.6 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 2 |
| Heavy atoms | 19 |
| Formal charge | 0 |
| Complexity | 371 |
| Melting point | 176 °C |
| Density | 1.38±0.1 g/cm3(Predicted) |
| Storage conditions | 2-8°C |
| Solubility | DMSO: ~10 mg/mL |
| Physical state | solid |
| pKa (acidity coefficient) | 7.31±0.46(Predicted) |
| Color | white |
| InChI | 1S/C13H12FN3O2/c1-7-2-3-8(14)6-9(7)10-4-5-11(19-10)12(18)17-13(15)16/h2-6H,1H3,(H4,15,16,17,18) |
| InChIKey | DTLDHYBZLVASJQ-UHFFFAOYSA-N |
| SMILES | Cc1ccc(F)cc1-c2ccc(o2)C(=O)NC(N)=N |
| FDA UNII | QJ7D8A9YGY |
| UNSPSC Code | 12352200 |
| NACRES | NA.77 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P264-P270-P301+P312-P302+P352-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
| Hazard symbols | Xn |
| Risk statements (R) | 22-36/37/38 |
| Safety statements (S) | 26-36 |
| Water hazard class (WGK) | 3 |
| Storage class | 10 - Combustible liquids |
| Hazard class | Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
Safety & Regulations
| GHS classification | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 2 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) | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
| Water hazard class (WGK) | 3 |
| Risk statements (R) | 22-36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xn |
| Safety statements (S) | 26-36 |
| Storage class | 10 - Combustible liquids |
| Target organs | Respiratory system |
| GHS hazard statements | H302-H315-H319-H335 |
| Hazard class | Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| GHS precautionary statements | P261-P264-P270-P301+P312-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
KR-32568 is a sodium/hydrogen exchanger-1 (NHE-1) inhibitor with an IC50 of 230 nM. KR-32568 has cardioprotective effects[1][2].