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Methylergometrine EP Impurity H

CAT: 1596-AR-M03493-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-M03493-01Size:10 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
29477-88-1
Synonyms
(6aR,9S) -N-[ (1S) -1- (hydroxymethyl) propyl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide (as per EP)
Molecular Formula
C20H25N3O2
API Name
Methylergometrine

Chemical Information

Methylergometrinine
CAS Number29477-88-1
PubChem CID689113
IUPAC Name(6aR,9S)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Molecular FormulaC20H25N3O2
Molecular Weight339.4
XLogP2.3
Topological Polar Surface Area68.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity549
SMILES
CC[C@@H](CO)NC(=O)[C@@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C
InChI
InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14-,18+/m0/s1
InChIKey
UNBRKDKAWYKMIV-SUNYJGFJSA-N
Chemical Structure
2D Structure
2D structure of Methylergometrinine
CAS: 29477-88-1
CID: 689113
Formula: C20H25N3O2
MW: 339.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight339.4
XLogP32.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass339.19467705
Monoisotopic Mass339.19467705
Topological Polar Surface Area68.4 Ų
Heavy Atom Count25
Formal Charge0
Complexity549
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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RM-M052212-01Methylergometrine maleate Impurity 12
RM-M052210-01Methylergometrine Maleate Impurity 10
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RM-M052209-01Methylergometrine Maleate EP Impurity I
RM-M052204-01Methylergometrine Maleate EP Impurity D
RM-M052203-01Methylergometrine Maleate EP Impurity C
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