HuagongsheHuagongshe Chemistry Print Report · For research reference only
3-Amino-4-methylbenzoic acid
Nilotinib Related compound C · H-(3)ATL(4)-OH · Compound Fr14428 · H-(3)ABZ(4-ME)-OH · Nilotinib USP RC C · RARECHEM AL BO 1039 · 3-Amino-4-methylbenz · 3-Amino-p-toluylsure
Identifiers & Physical Properties
| CAS No. | 2458-12-0 |
|---|---|
| Molecular formula | C8H9NO2 |
| Average molar mass | 151.16 g/mol |
| Monoisotopic mass | 151.06332853 g/mol |
| SMILES | Cc1ccc(C(=O)O)cc1N |
| InChIKey | XKFIFYROMAAUDL-UHFFFAOYSA-N |
| PubChem CID | 75568 |
| EC No. | 219-543-1 |
| DTXSID | DTXSID30179319 |
Chemical & Physical Properties
| XLogP | 0.3 |
|---|---|
| Topological polar surface area | 63.3 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 1 |
| Heavy atoms | 11 |
| Formal charge | 0 |
| Complexity | 158 |
| Melting point | 164-168 °C (lit.) |
| Boiling point | 273.17°C (rough estimate) |
| Density | 1.2023 (rough estimate) |
| Refractive index | 1.5810 (estimate) |
| Storage conditions | Keep in dark place,Inert atmosphere,Room temperature |
| Solubility | DMSO (Slightly), Methanol (Slightly)Very soluble in water. |
| pKa (acidity coefficient) | 4.61±0.10(Predicted) |
| Physical state | Crystalline Powder |
| Color | Pink to grayish |
| BRN | 2082449 |
| Stability | Hygroscopic |
| Major applications | peptide synthesis |
| InChI | 1S/C8H9NO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H,10,11) |
| InChIKey | XKFIFYROMAAUDL-UHFFFAOYSA-N |
| SMILES | Cc1ccc(cc1N)C(O)=O |
| CAS DataBase Reference | 2458-12-0(CAS DataBase Reference) |
| FDA UNII | BU165505VM |
| NIST Chemistry Reference | 3-Amino-4-methylbenzoic acid(2458-12-0) |
| UNSPSC Code | 41116107 |
| NACRES | NA.24 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-36-24/25 |
| Water hazard class (WGK) | 3 |
| Customs code | 29224995 |
| Storage class | 11 - Combustible Solids |
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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| Customs code | 29224995 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26-36-24/25 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 |
Applications & Uses
Uses
3-Amino-4-methylbenzoic acid is used as a starting material to synthesize cyclopropamitosene compounds, which have potential antitumour activity. 3-Amino-4-methylbenzoic acid also has some partial herbicidal activity.
Uses
3-Amino-4-methylbenzoic acid, is a raw material used in synthesis. It is also used as an organic intermediate, Pharmaceutical intermediate.