HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Methyl-1-phenylpyrazol-5-ylamin
3-METHYL-1-PHENYL-1H-PYRAZOL-5-AMINE · 3-methyl-1-phenyl-1h-pyrazol-5-amin · -1-phenyL · AKOS B023009 · 5-Amino-3-methyL · BUTTPARK 30\03-90 · TIMTEC-BB SBB003817 · ART-CHEM-BB B023009
Identifikatoren & physikalische Daten
| CAS No. | 1131-18-6 |
|---|---|
| Summenformel | C10H11N3 |
| Durchschnittliche Molmasse | 173,21 g/mol |
| Monoisotopische Masse | 173,09529735 g/mol |
| SMILES | Cc1cc(N)n(-c2ccccc2)n1 |
| InChIKey | FMKMKBLHMONXJM-UHFFFAOYSA-N |
| PubChem CID | 70801 |
| ChEMBL | CHEMBL1604278 |
| EC No. | 214-463-3 |
| DTXSID | DTXSID6044517 |
| Lokaler Name | 3-Methyl-1-phenylpyrazol-5-ylamin |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 166 |
| LogP (Verteilungskoeffizient) | 1.25 |
| Collision Cross Section | 136.1 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID6044517] |
| Schmelzpunkt | 114-117 °C (lit.) |
| Siedepunkt | 333 °C |
| Dichte | 1.2894 (rough estimate) |
| Dampfdruck | 0.006Pa at 25℃ |
| Brechungsindex | 1.6250 (estimate) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| pKa (Säurekonstante) | 3.88±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | Yellow to pale brown |
| Löslichkeit | 6.051g/L at 25℃ |
| InChI | InChI=1S/C10H11N3/c1-8-7-10(11)13(12-8)9-5-3-2-4-6-9/h2-7H,11H2,1H3 |
| InChIKey | FMKMKBLHMONXJM-UHFFFAOYSA-N |
| SMILES | N1(C2=CC=CC=C2)C(N)=CC(C)=N1 |
| LogP (Verteilungskoeffizient) | 1.76 |
| CAS Datenbank | 1131-18-6(CAS DataBase Reference) |
| NIST chemische Informationen | 1H-Pyrazol-5-amine, 3-methyl-1-phenyl-(1131-18-6) |
| EPA chemische Informationen | 1H-Pyrazol-5-amine, 3-methyl-1-phenyl- (1131-18-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 3.3% (2 of 61) of reports.WarningH302 (19.7%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P273, 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 61 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 17-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/19654 |
| Hazard Classes and Categories | Acute Tox. 4 (19.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29331990 |
| RTECS-Nr. | UQ4990000 |
| R-Sätze (R) | 36/37/38-20/21/22 |
| Toxizität | mouse,LD50,oral,1300mg/kg (1300mg/kg),BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS",Personal Communication from LONZA Ltd., CH-4002, Basel, SwitzerlandVol. 03FEB1981, |
| Gefahrensymbole | Xi,Xn |
| hazard_note | Harmful |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
5-Amino-3-methyl-1-phenylpyrazole may be used to synthesize:substituted pyrazolespyrazolopyridine derivativespyrazolo[3,4,-b]pyridines