Calcium monoethylfumarate

HCID 9840293

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Basic information

CAS: 62008-22-4
Standard SMILES: CCOC(=O)/C=C/C(=O)[O-].CCOC(=O)/C=C/C(=O)[O-].[Ca+2]
InChIKey: WOONQYHBMBCNDD-SYWGCQIGSA-L
Molecular formula: C12H14CaO8
Average molar mass: 326.31 g/mol
Monoisotopic mass: 326.0314583

Names & identifiers

Preferred name: Calcium monoethylfumarate
IUPAC: calcium bis((E)-4-ethoxy-4-oxobut-2-enoate)
English name: Fumaric acid monoethyl ester, calcium salt
Molecular formula: C12H14CaO8
Molecular weight: 326.31

Names & synonyms

62008-22-4calcium monoethylfumarateCalcium diethyl difumarateUNII-37SBE2S23Q37SBE2S23QEINECS 263-369-9ETHYL FUMARATE CALCIUMETHYL HYDROGENFUMARATE-CALCIUMNSC 103366NSC 245297NSC-103366NSC-245297

Show more names

CalciumdiethyldifumaratMonoethyl FuMerate CalciuM SaltMonoethyl FuMarate CalciuM SaltEthyl Hydrogen FuMarate CalciuM SaltFuMaric Acid Ethyl Ester CalciuM SaltCALCIUM BIS(4-ETHOXY-4-OXOBUT-2-ENOATE)Fumaric acid monoethyl ester, calcium salt

CALCIUM MONOETHYLFUMARATE [WHO-DD]calcium monoethyl fumarateRefChem:122865Fumaric acid monoethyl ester calcium saltCalcium (E)-4-ethoxy-4-oxobut-2-enoatecalcium;(E)-4-ethoxy-4-oxobut-2-enoateMonoethyl Fumarate Calcium2-BUTENEDIOIC ACID (2E)-, 1-ETHYL ESTER, CALCIUM SALT (2:1)

Database identifiers

CAS: 62008-22-4
PubChem CID: 9840293
DTXSID: DTXSID601362611
UNII: 37SBE2S23Q

Properties

Computed structural properties

Topological polar surface area: 133 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 6
Heavy atoms: 21
Formal charge: 0
Complexity: 154

Physicochemical properties

Melting point: 285 °C · 285 °C (dec.)(lit.)
InChI: InChI=1S/2C6H8O4.Ca/c2*1-2-10-6(9)4-3-5(7)8;/h2*3-4H,2H2,1H3,(H,7,8);/q;;+2/p-2/b2*4-3+;
InChIKey: WOONQYHBMBCNDD-SYWGCQIGSA-L
SMILES: C(=O)(O[Ca]OC(=O)/C=C/C(=O)OCC)/C=C/C(=O)OCC
FDA UNII: 37 SBE2S23Q · 37SBE2S23Q
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 1 · 1

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 1
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesThe calcium salt of Fumaric Acid Monoethyl Ester (F500385), an anti-psoriatic fumaric acid ester. Fumaric Acid Monoethyl Ester inhibited thymidine-14C incorporation into DNA by cultured human lymphocytes. Fumaric Acid Monoethyl Ester has been shown to evoke transient increase in intracellular free calcium concentration and inhibit proliferation of human keratinocytes.

Suppliers22 total

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

成都超九八生物科技有限公司13348960310 13348960310 · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]

卓瑞宁（上海）科技有限公司18163338995 18163338995 · [email protected]

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Compound notes

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