1- (Carboxymethyl) cyclohexanecarboxylic acid

CAT: 0804-HY-W016194-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-W016194-01Size:5 mg

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Description

1- (Carboxymethyl) cyclohexanecarboxylic acid (1-Carboxycyclohexaneacetic acid; Gabapentin Impurity E) is a potential impurity in commercial preparations of the antiepileptic agent Gabapentin. It is also used as a precursor for the synthesis of a serotonin (5-HT) receptor subtype 5-HT2A antagonist.

CAS Number

67950-95-2

Product Name Alternative

1-Carboxycyclohexaneacetic acid; Gabapentin Impurity E; Gabapentin Related Compound E

UNSPSC

12352211

Hazard Statement

H302-H315-H319-H335

Target

5-HT Receptor

Type

Reference compound

Related Pathways

GPCR/G Protein; Neuronal Signaling

Applications

Neuroscience-Neuromodulation

Field of Research

Neurological Disease

Assay Protocol

https://www.medchemexpress.com/1-carboxymethyl-cyclohexanecarboxylic-acid.html

Smiles

O=C(O)CC1(C(O)=O)CCCCC1

Molecular Formula

C9H14O4

Molecular Weight

186.21

Precautions

P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

References & Citations

[1]Ragham, et al. Development and validation of a stability-indicating RP-HPL C-CAD method for gabapentin and its related impurities in presence of degradation products. J. Pharm. Biomed. Anal. 125, 122-129 (2016) .

Shipping Conditions

Room temperature

Scientific Category

Reference compound1

Clinical Information

No Development Reported

Isoform

5-HT2 Receptor

Chemical Information

1-Carboxycyclohexaneacetic acid

1-(carboxymethyl)cyclohexane-1-carboxylic acid is a dicarboxylic acid.

CAS Number	67950-95-2
PubChem CID	260003
IUPAC Name	1-(carboxymethyl)cyclohexane-1-carboxylic acid
Molecular Formula	C9H14O4
Molecular Weight	186.20
XLogP	1.2
Topological Polar Surface Area	74.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	216

SMILES

C1CCC(CC1)(CC(=O)O)C(=O)O

InChI

InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13)

InChIKey

SDAXMMUAZRUWNL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 67950-95-2

CID: 260003

Formula: C9H14O4

MW: 186.20

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	186.20
XLogP3	1.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	186.08920892
Monoisotopic Mass	186.08920892
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	216
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

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Alternative Products

Catalog	Name
379994	Cyclohexanecarboxylic acid
269262-01	Cyclohexanecarboxylic acid anhydride
C30200-01	Cyclohexanecarboxylic acid 95%

1- (Carboxymethyl) cyclohexanecarboxylic acid

Chemical Information

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