1,2-Cyclopentanedicarboxylate

TRANS-1,2-CYCLOPENTANEDICARBOXYLIC ACID · 1,2-Cyclopentane DiforMic Acid · trans-DL-Cyclopentane-1,2-dicarb · Transpentane-1,2-dicarboxylic acid · 1,2-cyclopentane dicarboxylic acid · trans-2-cyclopentanedicarboxylicacid · rans-Cyclopentane-1,2-dicarboxylicaci · 1,2-CYCLOPENTANEDICARBOXYLIC ACID:98+%

https://huagongshe.com/en/chemical/89554

1,2-Cyclopentanedicarboxylate molecular structure

Identifiers & Physical Properties

CAS No.	1461-97-8
Molecular formula	C7H10O4
Average molar mass	158.15 g/mol
Monoisotopic mass	158.0579088 g/mol
SMILES	O=C(O)C1CCCC1C(=O)O
InChIKey	ASJCSAKCMTWGAH-UHFFFAOYSA-N
PubChem CID	89554
EC No.	633-363-4
DTXSID	DTXSID40944515

Chemical & Physical Properties

XLogP	0.3
Topological polar surface area	74.6
Hydrogen bond donors	2
Hydrogen bond acceptors	4
Rotatable bonds	2
Heavy atoms	11
Formal charge	0
Complexity	167
Melting point	163-165 °C(lit.)
Boiling point	46-49 °C(Press: 110 Torr)
Density	1.396±0.06 g/cm3(Predicted)
Storage conditions	Sealed in dry,Room Temperature
Solubility	DMSOMethanol
pKa (acidity coefficient)	pK1:3.96pK2:5.85 (25°C)
Physical state	Solid
Color	Off-white
InChI	InChI=1/C7H10O4/c8-6(9)4-2-1-3-5(4)7(10)11/h4-5H,1-3H2,(H,8,9)(H,10,11)/t4-,5-/s3
InChIKey	ASJCSAKCMTWGAH-GADJSHNENA-N
SMILES	[C@@H]1(C(O)=O)CCC[C@H]1C(O)=O \|&1:0,7,r\|
EPA Substance Registry System	1,2-Cyclopentanedicarboxylic acid, (1R,2R)-rel- (1461-97-8)
UNSPSC Code	12162002
NACRES	NA.23
GHS pictogram	GHS07
Signal word	Warning
GHS hazard statements	H332-H312-H302
GHS precautionary statements	P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312
Personal protective equipment (PPE)	Eyeshields, Gloves, type N95 (US)
Water hazard class (WGK)	3
TSCA inventory status	TSCA listed
Customs code	2917200090
Storage class	11 - Combustible Solids

Safety & Regulations

GHS classification	DangerH302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (97.5%)
Personal protective equipment (PPE)	Eyeshields, Gloves, type N95 (US)
Water hazard class (WGK)	3
TSCA inventory status	TSCA listed
Customs code	2917200090
Signal word	Warning
GHS pictogram	GHS07
Storage class	11 - Combustible Solids
GHS hazard statements	H332-H312-H302
GHS precautionary statements	P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312

Applications & Uses

Uses

trans-1,2-Cyclopentanedicarboxylic Acid is used as a reagent in the synthesis of isoxazoline and oxazoline analogs of CDA54 as voltage gated sodium channel blockers. trans-1,2-Cyclopentanedicarboxylic Acid is also a reagent in the preparation of cyclopentanedicarboxamide sodium channel blockers as a potential treatment for chronic pain.