Chemical Properties of Metergoline (CAS 17692-51-2)

Metergoline

InChI
InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21?,23?/m1/s1
InChI Key
WZHJKEUHNJHDLS-FBHNJWQJSA-N
Formula
C25H29N3O2
SMILES
CN1CC(CNC(=O)OCc2ccccc2)CC2c3cccc4c3c(cn4C)CC21
Molecular Weight1
403.52
CAS
17692-51-2
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Physical Properties

Property Value Unit Source
ω 0.8687 Relay (1.0) Calculated Property
ΔfG° 355.51 kJ/mol Relay (1.0-beta) Calculated Property
ΔfH°gas -150.36 kJ/mol Relay (1.0) Calculated Property
ΔvapH° 151.33 kJ/mol Relay (1.0) Calculated Property
IE 7.38 eV Relay (1.0) Calculated Property
log10WS -3.58 Relay (1.0) Calculated Property
logPoct/wat 4.065 Crippen Calculated Property
McVol 316.090 ml/mol McGowan Calculated Property
Pc 1015.36 kPa Relay (1.0-beta) Calculated Property
Inp 2741.00 NIST
Tboil 750.10 K Relay (1.0) Calculated Property
Tc 1120.11 K Relay (1.0) Calculated Property
Tfus 420.21 K Relay (1.0) Calculated Property
Vc 1.161 m3/kmol Relay (1.0) Calculated Property

Similar Compounds

ethyl eburnamenine-14-carboxylate. (2-Hydroxy-3-phenyl-1,2-dihydroquinoxalin-1-yl)phenyl(3-phenyl-1-benzyl-1,2-dihydroquinoxalin-2-yl)methane. 3-O,6-O,N-Triacetylnormorphine. Benzylmorphine. Nicocodine. Buprenorphine. Dihydroergokryptine. Crinan-11-ol, 1,2-didehydro-3-methoxy-, (3«beta»,5«alpha»,11R,13«beta»,19«alpha»)-. [2,2'-Bimorphinan]-3,3',6,6'-tetrol, 7,7',8,8'-tetradehydro-4,5:4',5'-diepoxy-17,17'-dimethyl-, (5«alpha»,6«alpha»)-(5'«alpha»,6'«alpha»)-. Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl- (5«alpha»,6«alpha»)-, bis(trifluoroacetate) (ester). Triazolo[4,5-d]pyrimidin-7-ol,3h-v-, 5-amino-3-(2',3'-o-isopropylidene-beta-d-ribofuranosyl)-, 5'-diphenyl phosphate (keto form). Deserpidine. Paclitaxel. Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'«alpha»,10«alpha»)-. Ergotamine.

Find more compounds similar to Metergoline.

Sources

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