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CAS No.: 22260-51-1
Name: Bromocriptine mesylate
Article Data: 1
Molecular Structure:
Molecular Structure of 22260-51-1 (Bromocriptine mesylate)
Formula: C32H40BrN5O5.CH4SO3
Molecular Weight: 750.711
Synonyms: Bromocriptine mesilate (JP14);Bromocriptine mesylate (USP);Bromergon;Parlodel (TN);Pravidel;Prestwick_771;Ergotaman-3,6,18-trione, 2-bromo-12-hydroxy-2-(1-methylethyl)-5- (2-methylpropyl)-, (5alpha)-;2-Bromo-alpha-ergocryptine methanesulfonate;Bromocryptine mesylate;Parlodel;CB 154;Ergotaman-3',6',18-trione,2-bromo-12'- hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-,(5'R)-,monomethanesulfonate (salt);Bagren;
EINECS: 244-881-1
Melting Point: 192-196° (dec)
Boiling Point: 891.3 °C at 760 mmHg
Flash Point: 492.8 °C
Solubility: H2O: 0.8 mg/mL
Appearance: white solid
Hazard Symbols: HarmfulXn
Risk Codes: 20/21/22
Safety: 22-24/25-36
PSA: 180.96000
LogP: 3.98220
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Chemistry

Product Name: Bromocriptine mesylate (CAS NO.22260-51-1)

Molecular Formula: C33H44BrN5O8S
Molar mass: 750.7 g/mol
EINECS: 244-881-1
Flash Point: 492.8 °C
Boiling Point: 891.3 °C at 760 mmHg
Vapour Pressure: 4.15E-34 mmHg at 25°C
Storage temp: 2-8°C
Solubility: H2O: 0.8 mg/mL
Form: solid
Color: white           
H-Bond Donor: 4
H-Bond Acceptor: 9
Structure Descriptors of Bromocriptine mesylate (CAS NO.22260-51-1):
  Canonical SMILES: CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=(NC7=CC=CC(=C67)C5=C4)Br)C)O.CS(=O)(=O)O
  Isomeric 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
Product categories: Dopamine receptor 

Toxicity Data With Reference

1.    

orl-wmn TDLo:650 µg/kg/9D-I:BAH,CVS

    AIMEAS    Annals of Internal Medicine. 118 (1993),199.
2.    

orl-cld TDLo:375 µg/kg

    JOPDAB    Journal of Pediatrics. 105 (1984),838.
3.    

orl-wmn TDLo:1 mg/kg/20D-I:BAH

    AJPSAO    American Journal of Psychiatry. 143 (1985),935.
4.    

orl-man TDLo:52 mg/kg/35W-I:CNS

    NEURAI    Neurology. 35 (1985),1193.
5.    

ivn-rat LD50:10,500 µg/kg

    YKYUA6    Yakkyoku. Pharmacy. 29 (1978),1231.
6.    

orl-mus LD50:2502 mg/kg

    YKYUA6    Yakkyoku. Pharmacy. 30 (1979),809.
7.    

ivn-mus LD50:189 mg/kg

    YKYUA6    Yakkyoku. Pharmacy. 30 (1979),809.
8.    

ivn-rbt LD50:8200 µg/kg

    IYKEDH    Iyakuhin Kenkyu. Study of Medical Supplies. 10 (1979),232.

Safety Profile

Poison by intravenous route. Moderately toxic by ingestion. Human systemic effects by ingestion: cardiomyopathy. cerebral spinal fluid changes, distorted perceptions, hallucinations, headache, toxic psychosis. An experimental teratogen. Other experimental reproductive effects. When heated to decomposition it emits toxic fumes of Br, SOx, and NOx.
Safety Information of Bromocriptine mesylate (CAS NO.22260-51-1): 

Hazard Codes: Xn
Risk Statements:
20:  Harmful by inhalation
21:  Harmful in contact with skin
22:  Harmful if swallowed 
Safety Statements:
22:  Do not breathe dust
24:  Avoid contact with skin
25:  Avoid contact with eyes
36:  Wear suitable protective clothing

Specification

 Bromocriptine mesylate (CAS NO.22260-51-1) also can be called Parlodel ; 2-Bromine-a-ergocryptine Methanesulfonate ; 8,9-hexahydroindolo[4,3-fg]quinoléine-9-carboxamide (1:1) ; 2-Bromo-12'-hydroxy-5'a-isobutyl-2'-isopropylergotaman-3',6',18-trione Monomethanesulphonate .