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2-Bromo alpha-Ergocryptine Mesylate

CAT: 0572-TRC-B682600-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B682600-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
22260-51-1
Synonyms
Bromocriptine mesilate; (6aR,9R)-5-Bromo-N-[(2R,5S,10aS,10bS)-10b-hydroxy-2-(1-methylethyl)-5-(2-methylpropyl)-3,6-dioxooctahydro-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide monomethanesulfonate; Ergocryptine, 2-bromo-, monomethanesulfonate (salt) (8CI); 8H-Oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine, ergotaman-3',6',18-trione deriv.; Indolo[4,3-fg]quinoline, ergotaman-3',6',18-trione deriv.; (+)-Bromocriptine methanesulfonate; Bagren; Bromocriptine mesylate; Bromocriptine methanesulfonate; Bromocryptine mesylate; Bromocryptine methanesulfonate; CB 154; Cycloset; Parlodel; Pravidel; Ergotaman-3',6',18-trione, 2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5alpha)-, methanesulfonate (1:1); Ergotaman-3',6',18-trione, 2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'alpha)-, monomethanesulfonate (salt) (9CI)
Hazard Statement
Suspected of damaging fertility or the unborn child; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C.CS(=O)(=O)O
Molecular Formula
C32 H40 Br N5 O5 . C H4 O3 S
Molecular Weight
750.7
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
Additionnal Information
IUPAC name: (6aR,9R)-5-Bromo-N-[(2R,5S,10aS,10bS)-10b-hydroxy-2-(1-methylethyl)-5-(2-methylpropyl)-3,6-dioxooctahydro-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide methanesulfonate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Bromocriptine Mesylate

Bromocriptine methanesulfonate is a methanesulfonate salt. It has a role as an antiparkinson drug. It contains a bromocriptine.

CAS Number22260-51-1
PubChem CID31100
IUPAC Name(6aR,9R)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid
Molecular FormulaC33H44BrN5O8S
Molecular Weight750.7
Topological Polar Surface Area181
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count48
Formal Charge0
Complexity1320
SMILES
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O.CS(=O)(=O)O
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
InChIKey
NOJMTMIRQRDZMT-GSPXQYRGSA-N
Chemical Structure
2D Structure
2D structure of Bromocriptine Mesylate
CAS: 22260-51-1
CID: 31100
Formula: C33H44BrN5O8S
MW: 750.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight750.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass749.20940
Monoisotopic Mass749.20940
Topological Polar Surface Area181 Ų
Heavy Atom Count48
Formal Charge0
Complexity1320
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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