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Nicergoline - Bio-X TM

CAT: 0926-BN166697Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-BN166697Size:10 mg
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CAS Number
27848-84-6
Synonyms
5-Bromonicotinic acid 10-methoxy-1,6-dimethylergoline-8-methyl ester; [ (8R,10S) -10-Methoxy-1,6-dimethylergolin-8-yl]methyl 5-bromopyr idine-3-carboxylate
MDL Number
MFCD00869626
Smiles
CN1C[C@@H] (C[C@]2 ([C@H]1CC3=CN (C4=CC=CC2=C34) C) OC) COC (=O) C5=CC (=CN=C5) Br
Molecular Formula
C24H26BrN3O3
Molecular Weight
484.39 g/mol
Controlled
No

Chemical Information

Nicergoline

Nicergoline is an organonitrogen heterocyclic compound and an organic heterotetracyclic compound.

CAS Number27848-84-6
PubChem CID34040
IUPAC Name[(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl 5-bromopyridine-3-carboxylate
Molecular FormulaC24H26BrN3O3
Molecular Weight484.4
XLogP3.2
Topological Polar Surface Area56.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity680
SMILES
CN1C[C@@H](C[C@]2([C@H]1CC3=CN(C4=CC=CC2=C34)C)OC)COC(=O)C5=CC(=CN=C5)Br
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
InChIKey
YSEXMKHXIOCEJA-FVFQAYNVSA-N
Chemical Structure
2D Structure
2D structure of Nicergoline
CAS: 27848-84-6
CID: 34040
Formula: C24H26BrN3O3
MW: 484.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight484.4
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass483.11575
Monoisotopic Mass483.11575
Topological Polar Surface Area56.6 Ų
Heavy Atom Count31
Formal Charge0
Complexity680
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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