Bromocriptine mesylate

C₃₃H₄₄BrN₅O₈SCAS 22260-51-1750.71 g/mol

Open in Covalent MOL file

Alcohol Alkene Amide Aryl halide Ether Lactam Sulfonic acid Tertiary amine

Properties

Molecular formula: C₃₃H₄₄BrN₅O₈S
Molar mass: 750.71 g/mol
Exact mass: 749.2094 Da
Melting point: 192–196 °C (decomposes)
logP: 3.54Crippen estimate
Polar surface area: 176.1 Å²
H-bond donors / acceptors: 4 / 8
Rotatable bonds: 5
Stereocentres: S, S, S, R, R, Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed45.5% of notifiers
H332 Harmful if inhaled36.4% of notifiers
H361 Suspected of damaging fertility or the unborn child45.5% of notifiers
H362 May cause harm to breast-fed children18.2% of notifiers
H400 Very toxic to aquatic life45.5% of notifiers
H410 Very toxic to aquatic life with long lasting effects72.7% of notifiers

Aggregated from 11 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P263, P264, P270, P271, P273, P280, P301+P317, P304+P340, P317, P318, P330, P391, P405, P501

Identifiers

CAS number

22260-51-1

SMILES

CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](N=C(O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O

InChIKey

NOJMTMIRQRDZMT-GSPXQYRGSA-N

InChI

InChI=1S/C32H40BrN5O5.CH4O3S/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18;1-5(2,3)4/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39);1H3,(H,2,3,4)/t18-,23-,24+,25+,31-,32+;/m1./s1

Weigh it out

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

Names and synonyms

14 names · show all

Ergotaman-3′,6′,18-trione, 2-bromo-12′-hydroxy-2′-(1-methylethyl)-5′-(2-methylpropyl)-, (5α)-, methanesulfonate (1:1)
Ergocryptine, 2-bromo-, monomethanesulfonate (salt)
Ergotaman-3′,6′,18-trione, 2-bromo-12′-hydroxy-2′-(1-methylethyl)-5′-(2-methylpropyl)-, (5′α)-, monomethanesulfonate (salt)
Indolo[4,3-fg]quinoline, ergotaman-3′,6′,18-trione deriv.
8H-Oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine, ergotaman-3′,6′,18-trione deriv.
Bromocriptine methanesulfonate
Parlodel
Bromocryptine mesylate
CB 154
Bromocryptine methanesulfonate
Pravidel
Bagren
(+)-Bromocriptine methanesulfonate
Cycloset

Work with Bromocriptine 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.

Methanesulfonic acid75-75-2Free acid (+)-Bromocriptine25614-03-3Free base Dihydroergotamine mesylate6190-39-2Salt Doxazosin mesylate77883-43-3Salt Deferoxamine mesylate138-14-7Salt Benztropine mesylate132-17-2Salt Tricaine methanesulfonate886-86-2Salt Almitrine bismesylate29608-49-9Salt Gabexate mesilate56974-61-9Salt Imatinib mesylate220127-57-1Salt Phentolamine methanesulfonate65-28-1Salt Nafamostat mesylate82956-11-4Salt

Similar compounds

Ergotamine tartrate379-79-352 % similar Dihydroergotoxine mesylate8067-24-134 % similar (+)-Lysergic acid diethylamide50-37-331 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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