HuagongsheHuagongshe Chemistry Print Report · For research reference only
L-Glutamic acid, N-(4-(methylamino)benzoyl)-, 1,5-diethyl ester
diethyl (4-(methylamino)benzoyl)-L-glutamate · N-(4-N-Methylaminobenzoyl)-L-glutamic acid diethyl ester · Methotrexate Impurity 18 · Diethyl p-aminobenzoylglutamate · N-[4-(METHYLAMINO)BENZOYL]-L-GLUTAMATE · Diethyl p-methylaminobenzoyl glutamate · Diethyl N-(p-N-methylaminobenzoyl)glutamate · Diethyl N-(4-methylamino) benzoyl-L-glutamatel
Identifiers & Physical Properties
| CAS No. | 2378-95-2 |
|---|---|
| Molecular formula | C17H24N2O5 |
| Average molar mass | 336.4 g/mol |
| Monoisotopic mass | 336.16852187 g/mol |
| SMILES | CCOC(=O)CC[C@H](NC(=O)c1ccc(NC)cc1)C(=O)OCC |
| InChIKey | WBYNXAAEBPJETG-AWEZNQCLSA-N |
| PubChem CID | 75413 |
| ChEMBL | CHEMBL4974505 |
| EC No. | 219-161-5 |
| DTXSID | DTXSID20883832 |
Chemical & Physical Properties
| XLogP | 2.1 |
|---|---|
| Topological polar surface area | 93.7 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 6 |
| Rotatable bonds | 11 |
| Heavy atoms | 24 |
| Formal charge | 0 |
| Complexity | 419 |
| Melting point | 88-89 °C |
| Boiling point | 518.3±50.0 °C(Predicted) |
| Density | 1.165±0.06 g/cm3(Predicted) |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| Solubility | Aqueous Acid (Slightly), DMSO (Slightly), Methanol (Sparingly) |
| Physical state | Solid |
| pKa (acidity coefficient) | 14.01±0.46(Predicted) |
| Color | Off-White to Pale Brown |
| optical activity | -21.1°(C=0.01g/mI, 1N HCL, 20°C, 589nm) |
| Stability | Hygroscopic |
| InChI | InChI=1S/C17H24N2O5/c1-4-23-15(20)11-10-14(17(22)24-5-2)19-16(21)12-6-8-13(18-3)9-7-12/h6-9,14,18H,4-5,10-11H2,1-3H3,(H,19,21)/t14-/m0/s1 |
| InChIKey | WBYNXAAEBPJETG-AWEZNQCLSA-N |
| SMILES | C(OCC)(=O)[C@H](CCC(OCC)=O)NC(=O)C1=CC=C(NC)C=C1 |
| EPA Substance Registry System | L-Glutamic acid, N-[4-(methylamino)benzoyl]-, diethyl ester (2378-95-2) |
| GHS pictogram | GHS07,GHS08 |
| Signal word | Danger |
| GHS hazard statements | H341-H360 |
| GHS precautionary statements | P201-P202-P281-P308+P313-P405-P501 |
| TSCA inventory status | TSCA listed |
| REACH registrations | Active |
Safety & Regulations
| GHS classification | WarningH302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 12 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | Status: Active Update: 28-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19282 |
| Hazard Classes and Categories | Acute Tox. 4 (25%) |
| TSCA inventory status | TSCA listed |
| Signal word | Danger |
| GHS pictogram | GHS07,GHS08 |
| GHS hazard statements | H341-H360 |
| REACH registrations | Active |
| GHS precautionary statements | P201-P202-P281-P308+P313-P405-P501 |
Applications & Uses
Uses
1,5-Diethyl N-[4-(methylamino)benzoyl]-L-glutamate is a useful research chemical compound used in the synthesis of furo[2,3-d]pyrimidines as novel antifolates.