Ergotamine Impurity 5

CAT: 1596-AR-E10202-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-E10202-02Size:25 Units

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CAS Number

5143-94-2

Molecular Formula

C17H20N2O2

Molecular Weight

284.36

API Name

Ergotamine

Chemical Information

Dihydroisolysergic acid methyl ester

CAS Number	5143-94-2
PubChem CID	638251
IUPAC Name	methyl (6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
Molecular Formula	C17H20N2O2
Molecular Weight	284.35
XLogP	2.2
Topological Polar Surface Area	45.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	21
Formal Charge	0
Complexity	427

SMILES

CN1C[C@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)OC

InChI

InChI=1S/C17H20N2O2/c1-19-9-11(17(20)21-2)6-13-12-4-3-5-14-16(12)10(8-18-14)7-15(13)19/h3-5,8,11,13,15,18H,6-7,9H2,1-2H3/t11-,13+,15+/m0/s1

InChIKey

OSKZYLPFYNARRX-NJZAAPMLSA-N

Chemical Structure

2D Structure

CAS: 5143-94-2

CID: 638251

Formula: C17H20N2O2

MW: 284.35

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	284.35
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	284.152477885
Monoisotopic Mass	284.152477885
Topological Polar Surface Area	45.3 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	427
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-E10200-01	Ergotamine Impurity 3
AR-E10199-01	Ergotamine Impurity 2
AR-E10203-01	Ergotamine Impurity 6
AR-E01691-01	Ergotamine Impurity 1
AR-E10198-01	Ergotamine EP Impurity A
AR-E10193-01	Ergotamine EP Impurity C
AR-E01684-01	Dihydro Ergotamine Mesylate Impurity C
AR-E01686-01	Dihydro Ergotamine Mesylate Impurity E
AR-E10196-01	Dihydro Ergotamine Mesylate Impurity 3
AR-E01690-01	Dihydro Ergotamine Mesylate Impurity 1

Catalog	Name
CS-O-35478	Ergotamine Impurity A
RM-E051903-01	Ergotamine Tartrate EP Impurity C
RM-E051901-01	Ergotamine tartrate EP Impurity A;8-Hydroxyergotamine
RM-E051902-01	Ergotamine tartrate EP Impurity B (controlled substance)
RM-D093111-01	Dihydroergocristine Mesilate EP Impurity K; Ergotamine Tartrate EP Impurity D
MSS1049-01	Pribolab® Ergotamine
448382-01	Ergotamine discontinued
CS-L-00117	Ergotamine Tartrate
CS-O-64787	Ergotamine-d3
bs-71163R	Ergotamine antibody