1,2-Cyclopentanedicarboxylate (HCID 89554)

Overview

RN given refers to (trans)-isomer; RN for cpd without isomeric designation not available 12/90

Names & identifiers

Preferred name: 1,2-Cyclopentanedicarboxylate
IUPAC: cyclopentane-1,2-dicarboxylic acid
English name: trans-DL-1,2-Cyclopentanedicarboxylic acid
Molecular formula: C7H10O4
Molecular weight: 158.15

Names & synonyms

1,2-CyclopentanedicarboxylateRefChem:58096321917-20-4cyclopentane-1,2-dicarboxylic acid50483-99-31,2-Cyclopentanedicarboxylic acidMFCD00108792NSC139994Maybridge1_00231917224-73-6(1R,2R)-1,2-Cyclopentanedicarboxylic acid(1S,2S)-1,2-Cyclopentanedicarboxylic acid

Show more names

TRANS-1,2-CYCLOPENTANEDICARBOXYLIC ACID1,2-Cyclopentane DiforMic Acidtrans-DL-Cyclopentane-1,2-dicarbTranspentane-1,2-dicarboxylic acid1,2-cyclopentane dicarboxylic acidtrans-2-cyclopentanedicarboxylicacidrans-Cyclopentane-1,2-dicarboxylicaci1,2-CYCLOPENTANEDICARBOXYLIC ACID:98+%trans-Cyclopentane-1,2-dicarboxylic acidrans-DL-1,2-Cyclopentanedicarboxylic acid

DivK1c_001071SCHEMBL1527161,2-CyclopentanedicarboxylicaciSCHEMBL14875376HMS548B09cyclopentane-1,2-dicarboxylicacidACA48399CS-M0082

Database identifiers

CAS: 1461-97-8、21917-20-4、50483-99-3
PubChem CID: 89554
DTXSID: DTXSID40944515
EC Number: 633-363-4
Nikkaji: J1.353.654F

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 74.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 167

Physicochemical properties

Melting point: 163 · 163-165 °C(lit.)
Boiling point: 46 · 46-49 °C(Press: 110 Torr)
Density: 1.396 · 1.396±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO; Methanol
pka: 1 · pK1:3.96;pK2:5.85 (25°C)
form: 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 · 1,2-Cyclopentanedicarboxylic acid, (1R,2R)-rel- (1461-97-8)
UNSPSC Code: 12162002 · 12162002
NACRES: 23 · NA.23
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 332 · H332-H312-H302
Precautionary statements: 280 · P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312
PPE: 95 · Eyeshields, Gloves, type N95 (US)
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 2917200090 · 2917200090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (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 information

Hazard Classes and CategoriesAcute Tox. 4 (97.5%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: TSCA listed
hs_code: 2917200090
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H332-H312-H302
Precautionary statements: P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312

Chemistry & industry

Applications · 1 item

Usestrans-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.