HuagongsheHuagongshe Chemistry Print Report · For research reference only
1-Methylpiperidine-4-carboxylic acid
N-Methylisonipecotic acid · 4-Carboxy-1-methylpiperidine · Lasmiditan Impurity 45 Monomer · 1-METHYL-PIPERIDIN-4-CARBOXYLIC ACID · N-METHYLPIPERIDINE-4-CARBOXYLIC ACID · N-METHYL-4-PIPERIDINE CARBOXYLIC ACID · 1-METHYL-PIPERIDINE-4-CARBOXYLIC ACID · 1-methyl-Ppiperidine-4-carboxylic'acid
Identifiers & Physical Properties
| CAS No. | 68947-43-3 |
|---|---|
| Molecular formula | C7H13NO2 |
| Average molar mass | 143.18 g/mol |
| Monoisotopic mass | 143.09462866 g/mol |
| SMILES | CN1CCC(C(=O)O)CC1 |
| InChIKey | HCKNAJXCHMACDN-UHFFFAOYSA-N |
| PubChem CID | 2736939 |
| EC No. | 691-793-8 |
| DTXSID | DTXSID50371717 |
Chemical & Physical Properties
| XLogP | -2 |
|---|---|
| Topological polar surface area | 40.5 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 1 |
| Heavy atoms | 10 |
| Formal charge | 0 |
| Complexity | 128 |
| Boiling point | 246.1±33.0 °C(Predicted) |
| Density | 1.103 |
| Refractive index | 1.488 |
| Storage conditions | Sealed in dry,Room Temperature |
| Physical state | solid |
| pKa (acidity coefficient) | 3.16±0.20(Predicted) |
| Color | Pale yellow |
| InChI | InChI=1S/C7H13NO2/c1-8-4-2-6(3-5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10) |
| InChIKey | HCKNAJXCHMACDN-UHFFFAOYSA-N |
| SMILES | N1(C)CCC(C(O)=O)CC1 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302+H312+H332-H315-H319-H335 |
| GHS precautionary statements | P271-P260-P280 |
| Hazard symbols | Xi |
| Hazard Note | Irritant |
| Customs code | 29333990 |
Safety & Regulations
| GHS classification | WarningH302 (50%): 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 4 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 (50%) |
| Customs code | 29333990 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| hazard_note | Irritant |
| GHS hazard statements | H302+H312+H332-H315-H319-H335 |
| GHS precautionary statements | P271-P260-P280 |
Applications & Uses
Uses
1-Methylpiperidine-4-carboxylic acid is a heterocyclic organic compound and can be used as a pharmaceutical intermediate.