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Molecule
(+)-Bromocriptine
CAS: 25614-03-3 · C32H40BrN5O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25614-03-3
- Molecular Formula
- C32H40BrN5O5
- Molecular Mass
- 654.61 g/mol
Identifiers
CAS Registry Number
25614-03-3
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
InChI Key
OZVBMTJYIDMWIL-AYFBDAFISA-N
InChI
InChI=1S/C32H40BrN5O5/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/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1
Names and Synonyms
- (+)-Bromocriptine Synonym
- Ergotaman-3′,6′,18-trione, 2-bromo-12′-hydroxy-2′-(1-methylethyl)-5′-(2-methylpropyl)-, (5′α)- Synonym
- Ergocryptine, 2-bromo- Synonym
- Indolo[4,3-fg]quinoline, ergotaman-3′,6′,18-trione deriv. Synonym
- 8H-Oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine, ergotaman-3′,6′,18-trione deriv. Synonym
- (5′α)-2-Bromo-12′-hydroxy-2′-(1-methylethyl)-5′-(2-methylpropyl)ergotaman-3′,6′,18-trione Synonym
- 2-Bromo-α-ergocryptine Synonym
- 2-Bromo-α-ergokryptine Synonym
- 2-Bromoergocryptine Synonym
- Bromergocryptine Synonym
- Bromocryptine Synonym
- Bromocriptine Synonym
- Bromocriptin Synonym
- α-Bromoergocryptine Synonym
- α-Bromocryptine Synonym
- Bromoergocryptine Synonym
- 2-Bromoergocriptine Synonym
- SAN 15-754 Synonym
- Sandoz 15-754 Synonym
- (+)-Bromocriptine Synonym
- α-Ergolactin Synonym
- Ergolactin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 654.61 g/mol | CAS Common Chemistry |
| 654.6059999999999 g/mol | RDKit | |
| 654.606 g/mol | RDKit | |
| 655.614 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1(OC2(O)N(C1=O)C(C(=O)N3CCCC32)CC(C)C)C(C)C)C4C=C5C=6C=CC=C7NC(Br)=C(C76)CC5N(C)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C32H40BrN5O5/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/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OZVBMTJYIDMWIL-AYFBDAFISA-N | CAS Common Chemistry |
| Melting Point | 215-218 °C (decomp) | CAS Common Chemistry |
| Name | (+)-Bromocriptine | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 121.7 Ų | RDKit |
| 117.22 Ų | chempirical lib | |
| LogP | 4.033100000000003 | RDKit |
| 4.0331 | RDKit | |
| Molar Refractivity | 166.07929999999965 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5938 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 653.2212814800001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 654.61 g/mol. Edit any field — others recompute live.
