Sumatriptan 5-Hydroxymethyl Impurity

CAT: 1596-AR-S02130-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-S02130-02Size:25 Units

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CAS Number

334981-08-7

Synonyms

(3- (2- (dimethylamino) ethyl) -1H-indol-5-yl) methanol;5-Hydroxymethyl-N, N-dimethyltryptamine

Molecular Formula

C13H18N2O

Molecular Weight

218.3

API Name

Sumatriptan

Chemical Information

5-Hydroxymethyl-N,N-dimethyltryptamine

CAS Number	334981-08-7
PubChem CID	10262849
IUPAC Name	[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methanol
Molecular Formula	C13H18N2O
Molecular Weight	218.29
XLogP	1.1
Topological Polar Surface Area	39.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	16
Formal Charge	0
Complexity	220

SMILES

CN(C)CCC1=CNC2=C1C=C(C=C2)CO

InChI

InChI=1S/C13H18N2O/c1-15(2)6-5-11-8-14-13-4-3-10(9-16)7-12(11)13/h3-4,7-8,14,16H,5-6,9H2,1-2H3

InChIKey

QISRIZCNFDUGMK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 334981-08-7

CID: 10262849

Formula: C13H18N2O

MW: 218.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	218.29
XLogP3	1.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	218.141913202
Monoisotopic Mass	218.141913202
Topological Polar Surface Area	39.3 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	220
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
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-S02125-01	Sumatriptan Impurity 5
AR-S02113-01	Sumatriptan Impurity 3
AR-S09412-01	Sumatriptan Nitroso Impurity
AR-S02114-01	Sumatriptan EP Impurity A
AR-S11057-01	Sumatriptan Impurity 15
AR-B08157-01	Sumatriptan Impurity 10
AR-S09366-01	Sumatriptan Impurity 1
AR-S11054-01	Sumatriptan Impurity 13
AR-S11055-01	Sumatriptan Impurity 14
AR-S11059-01	Sumatriptan Cyanomethyl Impurity

Catalog	Name
TRC-H948775-100MG	N-Hydroxymethyl Sumatriptan
TRC-S810005-5MG	Sumatriptan Hydroxy-Oxindole Impurity (Sumatriptan Impurity 1)
FS173350-01	Sumatriptan impurity H
RM-S132010-01	Sumatriptan Amine Impurity
TRC-S810020-100MG	Sumatriptan Hydroxy-Oxindole Impurity Hydrochloride (Sumatriptan Impurity 1)
RM-S132011-01	Sumatriptan Chloro Impurity
RM-S132009-01	Sumatriptan Hydrazine Impurity
RM-S132014-01	Sumatriptan Impurity 14
RM-S132015-01	Sumatriptan Impurity 15
FS175833-01	Sumatriptan EP Impurity A