HuagongsheHuagongshe Chemistry Print Report · For research reference only
m-Nifedipine
Nicardipine Related Compound C · BAY-a-4339 · M-NIFEDIPINE · Einecs 244-628-5 · Nicardipine USP RC C · Benidipine impurity D · m-Nifedipine Impurity · Nicardipine Impurity89
Identifiers & Physical Properties
| CAS No. | 21881-77-6 |
|---|---|
| Molecular formula | C17H18N2O6 |
| Average molar mass | 346.3 g/mol |
| Monoisotopic mass | 346.1164863 g/mol |
| SMILES | COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1 |
| InChIKey | MCTRZKAKODSRLQ-UHFFFAOYSA-N |
| PubChem CID | 89082 |
| ChEMBL | CHEMBL1098880 |
| EC No. | 244-628-5 |
| DTXSID | DTXSID40944479 |
Chemical & Physical Properties
| XLogP | 2.5 |
|---|---|
| Topological polar surface area | 110 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 7 |
| Rotatable bonds | 5 |
| Heavy atoms | 25 |
| Formal charge | 0 |
| Complexity | 608 |
| LogP (partition coefficient) | 0.5 |
| Melting point | 211-213℃ |
| Boiling point | 478.1±45.0 °C(Predicted) |
| Density | 1.271±0.06 g/cm3(Predicted) |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| Solubility | Chloroform (Slightly, Sonicated), DMSO (Slightly), Methanol (Slightly, Heated) |
| Physical state | Solid |
| pKa (acidity coefficient) | 2.71±0.70(Predicted) |
| Color | Off-White to Light Yellow |
| Major applications | pharmaceutical (small molecule) |
| InChI | 1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-6-5-7-12(8-11)19(22)23/h5-8,15,18H,1-4H3 |
| InChIKey | MCTRZKAKODSRLQ-UHFFFAOYSA-N |
| SMILES | [N+](=O)([O-])c1cc(ccc1)C2C(=C(NC(=C2C(=O)OC)C)C)C(=O)OC |
| FDA UNII | N8WQO7VQ30 |
| UNSPSC Code | 41116107 |
| NACRES | NA.24 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302 |
| GHS precautionary statements | P264-P270-P301+P312-P330-P501 |
| Water hazard class (WGK) | WGK 3 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Acute Tox. 4 Oral |
Safety & Regulations
| GHS classification | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Water hazard class (WGK) | WGK 3 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H302 |
| Hazard class | Acute Tox. 4 Oral |
| GHS precautionary statements | P264-P270-P301+P312-P330-P501 |
Applications & Uses
Uses
m-Nifedipine is an impurity of Nifedipine (N457000). Nicardipine USP Related Compound C.