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Nicergoline EP Impurity H

CAT: 1299-RM-N091808-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-N091808-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
192504-81-7
Synonyms
((6aR,9R,10aS) -10a-methoxy-4-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl) methyl 5-bromonicotinate
Molecular Formula
C23H24BrN3O3
Molecular Weight
470.36
Target Alternative Name
Nicergoline
Product Name Synonym
((6aR,9R,10aS) -10a-methoxy-4-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl) methyl 5-bromonicotinate

Chemical Information

N-Desmethyl Nicergoline
CAS Number192504-81-7
PubChem CID141535277
IUPAC Name[(6aR,9R,10aS)-10a-methoxy-4-methyl-6,6a,7,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl 5-bromopyridine-3-carboxylate
Molecular FormulaC23H24BrN3O3
Molecular Weight470.4
XLogP2.7
Topological Polar Surface Area65.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity651
SMILES
CN1C=C2C[C@@H]3[C@](C[C@H](CN3)COC(=O)C4=CC(=CN=C4)Br)(C5=C2C1=CC=C5)OC
InChI
InChI=1S/C23H24BrN3O3/c1-27-12-16-7-20-23(29-2,18-4-3-5-19(27)21(16)18)8-14(9-26-20)13-30-22(28)15-6-17(24)11-25-10-15/h3-6,10-12,14,20,26H,7-9,13H2,1-2H3/t14-,20-,23+/m1/s1
InChIKey
SMWNGLNHIYJOSA-ZTWLPKFNSA-N
Chemical Structure
2D Structure
2D structure of N-Desmethyl Nicergoline
CAS: 192504-81-7
CID: 141535277
Formula: C23H24BrN3O3
MW: 470.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.4
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass469.10010
Monoisotopic Mass469.10010
Topological Polar Surface Area65.4 Ų
Heavy Atom Count30
Formal Charge0
Complexity651
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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