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Molecule
Nicergoline
CAS: 27848-84-6 · C24H26BrN3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27848-84-6
- Molecular Formula
- C24H26BrN3O3
- Molecular Mass
- 484.39 g/mol
Identifiers
CAS Registry Number
27848-84-6
SMILES
CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13
InChI Key
YSEXMKHXIOCEJA-FVFQAYNVSA-N
InChI
InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1
Names and Synonyms
- Nicergoline Common Name
- Ergoline-8-methanol, 10-methoxy-1,6-dimethyl-, 8-(5-bromo-3-pyridinecarboxylate), (8β)- Synonym
- Ergoline-8β-methanol, 10-methoxy-1,6-dimethyl-, 5-bromonicotinate (ester) Synonym
- Ergoline-8-methanol, 10-methoxy-1,6-dimethyl-, 5-bromo-3-pyridinecarboxylate (ester), (8β)- Synonym
- Nicotinic acid, 5-bromo-, (10-methoxy-1,6-dimethylergolin-8β-yl)methyl ester Synonym
- Indolo[4,3-fg]quinoline, ergoline-8-methanol deriv. Synonym
- MNE Synonym
- Nicotergoline Synonym
- 1,6-Dimethyl-8β-(5-bromonicotinoyloxymethyl)-10α-methoxyergoline Synonym
- Nicergoline Synonym
- Sermion Synonym
- TA 079 Synonym
- Ergotop Synonym
- Ergobel Synonym
- Cergodum Synonym
- Circo-Maren Synonym
- Duracebrol Synonym
- Vasospan Synonym
- Memoq Synonym
- Nicergolent Synonym
- FI 6714 Synonym
- Dilasenil Synonym
- NSC 150531 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 484.39 g/mol | CAS Common Chemistry |
| 484.39400000000023 g/mol | RDKit | |
| 484.394 g/mol | RDKit | |
| 485.402 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC1CN(C)C2CC3=CN(C4=CC=CC(=C43)C2(OC)C1)C)C=5C=NC=C(Br)C5 | CAS Common Chemistry |
| InChI | InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YSEXMKHXIOCEJA-FVFQAYNVSA-N | CAS Common Chemistry |
| Melting Point | 136-138 °C | CAS Common Chemistry |
| Name | Nicergoline | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 56.59 Ų | RDKit |
| LogP | 3.9109000000000034 | RDKit |
| 3.9109 | RDKit | |
| Molar Refractivity | 122.05450000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| Exact Mass | 483.115753792 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 484.39 g/mol. Edit any field — others recompute live.
