HuagongsheHuagongshe Chemistry Print Report · For research reference only
1H-Indazole-3-carboxylic acid, 1-methyl-
1-METHYL-1H-INDAZOLE-3-CARBOXYLIC ACID · Granisetron Related CoMpound D · Granisetron EP impurity D · AKOS BB-9979 · 3-Dicyclohexylurea · TIMTEC-BB SBB000193 · N'-Dicyclohexylurea · N-methylindazolic acid
Identifiers & Physical Properties
| CAS No. | 50890-83-0 |
|---|---|
| Molecular formula | C9H8N2O2 |
| Average molar mass | 176.17 g/mol |
| Monoisotopic mass | 176.0585775 g/mol |
| SMILES | Cn1nc(C(=O)O)c2ccccc21 |
| InChIKey | OVVDFORZEGKEJM-UHFFFAOYSA-N |
| PubChem CID | 689105 |
| EC No. | 626-233-3 |
| DTXSID | DTXSID10351050 |
Chemical & Physical Properties
| XLogP | 1.4 |
|---|---|
| Topological polar surface area | 55.1 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 1 |
| Heavy atoms | 13 |
| Formal charge | 0 |
| Complexity | 220 |
| Melting point | 213 °C |
| Boiling point | 383.7±15.0 °C(Predicted) |
| Density | 1.35±0.1 g/cm3(Predicted) |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| Solubility | DMSO (Slightly), Methanol (Slightly)Insoluble in water. Soluble in DMSO and Methanol. |
| pKa (acidity coefficient) | 3.14±0.10(Predicted) |
| Physical state | Solid |
| Color | White to Off White |
| Major applications | pharmaceutical (small molecule) |
| InChI | InChI=1S/C9H8N2O2/c1-11-7-5-3-2-4-6(7)8(10-11)9(12)13/h2-5H,1H3,(H,12,13) |
| InChIKey | OVVDFORZEGKEJM-UHFFFAOYSA-N |
| SMILES | N1(C)C2=C(C=CC=C2)C(C(O)=O)=N1 |
| CAS DataBase Reference | 50890-83-0(CAS DataBase Reference) |
| FDA UNII | F9P5J2E2BU |
| UNSPSC Code | 41116107 |
| NACRES | NA.24 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H319 |
| GHS precautionary statements | P301+P312+P330-P305+P351+P338 |
| Hazard symbols | Xn |
| Risk statements (R) | 22-36-36/37/38 |
| Safety statements (S) | 26-36/37/39-22 |
| Water hazard class (WGK) | 3 |
| Hazard Note | Harmful |
| Hazard class | IRRITANTAcute Tox. 4 OralEye Irrit. 2 |
| Customs code | 29339900 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | WarningH302 (87%): 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 46 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 (87%) |
| Water hazard class (WGK) | 3 |
| Customs code | 29339900 |
| Risk statements (R) | 22-36-36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xn |
| hazard_note | Harmful |
| Safety statements (S) | 26-36/37/39-22 |
| Hazard class | IRRITANTAcute Tox. 4 OralEye Irrit. 2 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H302-H319 |
| GHS precautionary statements | P301+P312+P330-P305+P351+P338 |
Applications & Uses
Uses
1-Methylindazole-3-carboxylic acid is used as important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff. It is also used as a pharmaceutical adjuvant, Granisetron Impurity D.
Uses
Granisetron Impurity D.