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94424-50-7

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Basic Information
CAS No.: 94424-50-7
Name: Quinagolide hydrochloride
Molecular Structure:
Molecular Structure of 94424-50-7 (Quinagolide hydrochloride)
Formula: C20H33 N3 O3 S . Cl H
Molecular Weight: 432.027
Synonyms: Sulfamide,N,N-diethyl-N'-(1,2,3,4,4a,5,10,10a-octahydro-6-hydroxy-1-propylbenzo[g]quinolin-3-yl)-,monohydrochloride, (3a,4aa,10ab)-(?à)-; Sulfamide,N,N-diethyl-N'-[(3R,4aR,10aS)-1,2,3,4,4a,5,10,10a-octahydro-6-hydroxy-1-propylbenzo[g]quinolin-3-yl]-,monohydrochloride, rel- (9CI); Benzo[g]quinoline, sulfamide deriv.; Quinagolidehydrochloride; Sulfamide,N,N-diethyl-N'-(1,2,3,4,4a,5,10,10a-octahydro-6-hydroxy-1-propylbenzo[g]quinolin-3-yl)-,monohydrochloride, (3a,4aa,10ab)-
Melting Point: 234-236°
Boiling Point: 539.1°C at 760 mmHg
Flash Point: 279.8°C
PSA: 81.26000
LogP: 4.34770
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Chemistry

Molecule structure of Quinagolide hydrochloride (CAS NO.94424-50-7):

IUPAC Name: (3S,4aS,10aR)-3-(Diethylsulfamoylamino)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline hydrochloride
Molecular Weight: 432.02026 [g/mol]
Molecular Formula: C20H34ClN3O3S
Flash Point: 279.8 °C
Enthalpy of Vaporization: 84.7 kJ/mol
Boiling Point: 539.1 °C at 760 mmHg
Vapour Pressure: 3.11E-12 mmHg at 25 °C
H-Bond Donor: 3
H-Bond Acceptor: 6
Rotatable Bond Count: 7
Tautomer Count: 9
Exact Mass: 431.20094
MonoIsotopic Mass: 431.20094
Topological Polar Surface Area: 72.9
Heavy Atom Count: 28
Canonical SMILES: CCCN1CC(CC2C1CC3=C(C2)C(=CC=C3)O)NS(=O)(=O)N(CC)CC.Cl
Isomeric SMILES: CCCN1C[C@H](C[C@H]2[C@H]1CC3=C(C2)C(=CC=C3)O)NS(=O)(=O)N(CC)CC.Cl
InChI: InChI=1S/C20H33N3O3S.ClH/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24;/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3;1H/t16-,17+,19-;/m1./s1
InChIKey of Quinagolide hydrochloride (CAS NO.94424-50-7): DVLKVIJLALMCBQ-MSSRUXLCSA-N

Specification

 Quinagolide hydrochloride (CAS NO.94424-50-7) is also named as Quinagolide HCl ; UNII-33474X943Y ; Sulfamide, N,N-diethyl-N'-(1,2,3,4,4a,5,10,10a-octahydro-6-hydroxy-1-propylbenzo(g)quinolin-3-yl)-, monohydrochloride, (3-alpha,4a-alpha,10a-beta)- .