Synephrine

Identifikatoren & physikalische Daten

CAS No.	94-07-5
Summenformel	C9H13NO2
Durchschnittliche Molmasse	167,2 g/mol
Monoisotopische Masse	167,09462866 g/mol
SMILES	CNCC(O)c1ccc(O)cc1
InChIKey	YRCWQPVGYLYSOX-UHFFFAOYSA-N
PubChem CID	7172
ChEMBL	CHEMBL33720
ChEBI	CHEBI:29081
EC No.	202-300-9
DTXSID	DTXSID0030588

XLogP	-0,6
Polarare Oberfläche (TPSA)	52,5
H-Brücken-Donoren	3
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	3
Schwere Atome	12
Formalladung	0
Komplexität	122
LogP (Verteilungskoeffizient)	-0.45
Physical Description	Solid
Dissociation Constants	9.6
Collision Cross Section	241.8 Å² [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID0030588]130.49 Å² [M+H-H2O]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]132 Å² [M+H-H2O]+ [CCS Type: TW134.4 Å² [M+H-H2O]+ [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]

GHS-Einstufung	WarningH315 (97.8%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische Informationen	Synephrine: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and Categories	Skin Irrit. 2 (97.8%)