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Nicergoline
CAS: 27848-84-6 | C24H26BrN3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27848-84-6
Molecular Formula:
C24H26BrN3O3
Molecular Mass:
484.39 g/mol
Names and Synonyms:
Nicergoline
Ergoline-8-methanol, 10-methoxy-1,6-dimethyl-, 8-(5-bromo-3-pyridinecarboxylate), (8β)-
Ergoline-8β-methanol, 10-methoxy-1,6-dimethyl-, 5-bromonicotinate (ester)
Ergoline-8-methanol, 10-methoxy-1,6-dimethyl-, 5-bromo-3-pyridinecarboxylate (ester), (8β)-
Nicotinic acid, 5-bromo-, (10-methoxy-1,6-dimethylergolin-8β-yl)methyl ester
Indolo[4,3-fg]quinoline, ergoline-8-methanol deriv.
MNE
Nicotergoline
1,6-Dimethyl-8β-(5-bromonicotinoyloxymethyl)-10α-methoxyergoline
Nicergoline
Sermion
TA 079
Ergotop
Ergobel
Cergodum
Circo-Maren
Duracebrol
Vasospan
Memoq
Nicergolent
FI 6714
Dilasenil
NSC 150531
Identifiers:
SMILES:
CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13
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
Key Properties
Melting Point
136-138 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 484.39 g/mol | CAS Common Chemistry |
| 484.39400000000023 g/mol | RDKit | |
| 483.115753792 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 122.05450000000005 | RDKit |
