3-Ethyldihydro-4-((1-methyl-1H-imidazol-5-yl)-methyl)-2(3H)-furanon-mononitrat, (3S-cis)-

Nitrat · Pilocarpine nitrate for system suitability CRS · Pilagan · pilofrin · Pilocarpinnitrat · Einecs 205-723-7 · Pilocarpin Nitrate · Pilocarpini nitras

https://huagongshe.com/de/chemical/657349

Molekülstruktur von 3-Ethyldihydro-4-((1-methyl-1H-imidazol-5-yl)-methyl)-2(3H)-furanon-mononitrat, (3S-cis)-

Identifikatoren & physikalische Daten

CAS No.	148-72-1
Summenformel	C11H17N3O5
Durchschnittliche Molmasse	271,27 g/mol
Monoisotopische Masse	271,11682064 g/mol
SMILES	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.O=[N+]([O-])O
InChIKey	PRZXEPJJHQYOGF-GNAZCLTHSA-N
PubChem CID	657349
ChEMBL	CHEMBL1213136
EC No.	205-723-7
DTXSID	DTXSID80883277
Lokaler Name	3-Ethyldihydro-4-((1-methyl-1H-imidazol-5-yl)-methyl)-2(3H)-furanon-mononitrat, (3S-cis)-

Chemische & physikalische Eigenschaften

Polarare Oberfläche (TPSA)	110
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	6
Frei drehbare Bindungen	3
Schwere Atome	19
Formalladung	0
Komplexität	269
Collision Cross Section	146.4 Å² [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]
Schmelzpunkt	173,5-174°C
Brechungsindex	81 ° (C=2, H2O)
Lagerbedingungen	2-8°C
Löslichkeit	H2O: 0.1 g/mL, clear, very faintly yellowH2O: 100mg/mL
Aggregatzustand	powder
Farbe	white
Merck	14,7424
BRN	4171406
Hauptanwendungen	pharmaceutical (small molecule)
InChI	1S/C11H16N2O2.HNO3/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)22-1(3)4/h5,7-8,10H,3-4,6H2,1-2H3(H,2,3,4)/t8-,10-/m0./s1
InChIKey	PRZXEPJJHQYOGF-GNAZCLTHSA-N
SMILES	O[N+]([O-])=O.CC[C@H]1[C@H](COC1=O)Cc2cncn2C
CAS Datenbank	148-72-1(CAS DataBase Reference)
EPA chemische Informationen	Pilocarpine nitrate (148-72-1)

Sicherheit & Vorschriften

GHS-Einstufung	DangerH300 (99.1%): Fatal if swallowed [Danger Acute toxicity, oral]P260, P264, P270, P271, P284, P301+P316, P304+P340, P316, P320, P321, P330, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 113 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische Informationen	Pilocarpine nitrate: Does not have an individual approval but may be used under an appropriate group standard
Weitere Sicherheitsinformationen	IMAP assessments - 2(3H)-Furanone, 3-ethyldihydro-4-[(1-methyl-1H-imidazol-5-yl)methyl]-, (3S-cis)-, mononitrate: Environment tier I assessment
Hazard Classes and Categories	Acute Tox. 2 (99.1%)
F	3-10
Wassergefährdungsklasse (WGK)	3
TSCA-Inventar-Status	TSCA listed
UN-Transportnummer	3087
Zollcode	2939800000
RTECS-Nr.	TK1455000
R-Sätze (R)	22-26/28
Toxizität	LD50 oral in rat: 911mg/kg
Gefahrensymbole	Xn,T+
Sicherheitshinweise (S)	1-25-45
Gefahrenklasse	6.1(b)Acute Tox. 2 InhalationAcute Tox. 4 OralOx. Sol. 2
Verpackungsgruppe	III
Lagerklasse	5.1B - Oxidizing hazardous materials

Anwendungen & Verwendung

Verwenden

Pilocarpine nitrate salt has been used to measure bronchoconstriction and M2 and M3 muscarinic receptor function in vivo. It has also been used to induce electrographic and behavioral seizures and to study the different patterns of neuronal activation and neurodegeneration in Proechimys rats and Wistar rats.