Sumatriptan Chloro Impurity

CAT: 1299-RM-S132011-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-S132011-02Size:25 mg

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CAS Number

29882-07-3

Synonyms

4-Chloro-1,1-dimethoxybutane

Molecular Formula

C6H13ClO2

Molecular Weight

152.62

Target Alternative Name

Sumatriptan

Product Name Synonym

4-Chloro-1,1-dimethoxybutane

Chemical Information

4-Chloro-1,1-dimethoxybutane

CAS Number	29882-07-3
PubChem CID	122536
IUPAC Name	4-chloro-1,1-dimethoxybutane
Molecular Formula	C6H13ClO2
Molecular Weight	152.62
XLogP	1.4
Topological Polar Surface Area	18.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Heavy Atom Count	9
Formal Charge	0
Complexity	55

SMILES

COC(CCCCl)OC

InChI

InChI=1S/C6H13ClO2/c1-8-6(9-2)4-3-5-7/h6H,3-5H2,1-2H3

InChIKey

LTLKJYMNUSSFAH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 29882-07-3

CID: 122536

Formula: C6H13ClO2

MW: 152.62

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	152.62
XLogP3	1.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	152.0604073
Monoisotopic Mass	152.0604073
Topological Polar Surface Area	18.5 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	55
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
RM-S132010-01	Sumatriptan Amine Impurity
RM-S132014-01	Sumatriptan Impurity 14
RM-S132015-01	Sumatriptan Impurity 15
RM-S132009-01	Sumatriptan Hydrazine Impurity
RM-S132012-01	Sumatriptan Impurity 12
RM-S132001-01	Sumatriptan EP Impurity A
RM-S132005-01	Sumatriptan EP Impurity E
RM-S132002-01	Sumatriptan EP Impurity B
RM-S132006-01	Sumatriptan EP Impurity F
RM-S132004-01	Sumatriptan EP Impurity D

Catalog	Name
TRC-S810005-5MG	Sumatriptan Hydroxy-Oxindole Impurity (Sumatriptan Impurity 1)
AR-S02113-01	Sumatriptan Impurity 3
AR-S02125-01	Sumatriptan Impurity 5
AR-S09412-01	Sumatriptan Nitroso Impurity
AR-S02114-01	Sumatriptan EP Impurity A
FS173350-01	Sumatriptan impurity H
AR-S11057-01	Sumatriptan Impurity 15
TRC-S810020-100MG	Sumatriptan Hydroxy-Oxindole Impurity Hydrochloride (Sumatriptan Impurity 1)
AR-B08157-01	Sumatriptan Impurity 10
AR-S09366-01	Sumatriptan Impurity 1