HuagongsheHuagongshe Chemistry Print Report · For research reference only
2-Methyl-1H-indole-3-ethylamine
2-(2-METHYL-1H-INDOL-3-YL)ETHANAMINE · AKOS B006949 · 2-Methyltryptamin · RARECHEM AN KA 1106 · ART-CHEM-BB B006949 · 2-METHYL TRYPTAMINE · 2-Methyltryptamine>2-Methylindole-3-ethylamine · 2-Methyltryptamine, ≥ 98.0%
Identifiers & Physical Properties
| CAS No. | 2731-06-8 |
|---|---|
| Molecular formula | C11H14N2 |
| Average molar mass | 174.24 g/mol |
| Monoisotopic mass | 174.11569845 g/mol |
| SMILES | Cc1[nH]c2ccccc2c1CCN |
| InChIKey | CPVSLHQIPGTMLH-UHFFFAOYSA-N |
| PubChem CID | 75949 |
| ChEMBL | CHEMBL2358910 |
| EC No. | 220-347-3 |
| DTXSID | DTXSID30181755 |
Chemical & Physical Properties
| XLogP | 1.8 |
|---|---|
| Topological polar surface area | 41.8 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 2 |
| Heavy atoms | 13 |
| Formal charge | 0 |
| Complexity | 169 |
| Melting point | 106.0 to 110.0 °C |
| Boiling point | 177°C/1.5mmHg(lit.) |
| Density | 1.126±0.06 g/cm3(Predicted) |
| Storage conditions | Keep in dark place,Inert atmosphere,2-8°C |
| pKa (acidity coefficient) | 17.78±0.30(Predicted) |
| Physical state | powder to crystal |
| Color | White to Light yellow to Dark green |
| InChI | InChI=1S/C11H14N2/c1-8-9(6-7-12)10-4-2-3-5-11(10)13-8/h2-5,13H,6-7,12H2,1H3 |
| InChIKey | CPVSLHQIPGTMLH-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=CC=C2)C(CCN)=C1C |
| CAS DataBase Reference | 2731-06-8(CAS DataBase Reference) |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 |
| Hazard symbols | Xi |
| Customs code | 2933.99.8290 |
| Hazard class | IRRITANT |
Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Customs code | 2933.99.8290 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Hazard class | IRRITANT |
| GHS hazard statements | H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 |
Applications & Uses
Uses
Key starting material in the synthesis of the histone deacetylase inhibitor LBH589.