chempirical

Pergolide mesylate

C20H30N2O3S2CAS 66104-23-2410.59 g/mol

Open in Covalent MOL file
NSNHSOOOH
SulfideSulfonic acidTertiary amine

Properties

Molecular formula
C20H30N2O3S2
Molar mass
410.59 g/mol
Exact mass
410.1698 Da
Melting point
225 °C
logP
3.78Crippen estimate
Polar surface area
73.4 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
4
Stereocentres
R, R, Rin SMILES atom order

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P316, P321, P330, P405, P501

Identifiers

CAS number
66104-23-2
SMILES
CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O
InChIKey
UWCVGPLTGZWHGS-ZORIOUSZSA-N
InChI
InChI=1S/C19H26N2S.CH4O3S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21;1-5(2,3)4/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3;1H3,(H,2,3,4)/t13-,16-,18-;/m1./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • Ergoline, 8-[(methylthio)methyl]-6-propyl-, (8β)-, monomethanesulfonate
  • Indolo[4,3-fg]quinoline, ergoline deriv.
  • LY 127809
  • Pergolide methanesulfonate
  • Permax
  • Celance
  • NSC 319773

Work with Pergolide mesylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Almitrine bismesylate29608-49-9Salt 2-(2,4-Difluorophenyl)-2,3-epoxy-1-(1H-1,2,4-triazol-1-yl)propane methanesulfonate salt86386-77-8Salt 2-[4-[(4-Nitrophenyl)methoxy]phenyl]ethyl carbamimidothioate methanesulfonate (1:1)182004-65-5Salt [(2R)-1-[(2S)-2-Amino-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid mesylate150080-09-4Salt 1-Ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid149676-40-4Salt 2-Azabicyclo[3.1.0]hexane-3-carboxamide, (1S,3S,5S)-, methanesulfonate (1:1)709031-45-8Salt 1-Butyl-3-methylimidazolium methanesulfonate342789-81-5Salt 2,3-Butanediol, 2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-, (2R,3R)-, methanesulfonate (1:1)1175536-50-1Salt

Elsewhere

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