Calcium 2-hydroxysuccinate hydrate

CAT: 0127-IN12624Size: 500 gDry Ice: NoHazardous: No

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CAT#:0127-IN12624Size:500 g

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CAS Number

1138140-78-9

Purity

95%

Smiles

O=C([O-])C(O)CC([O-])=O.[H]O[H].[Ca+2]

Chemical Information

Calcium 2-hydroxysuccinate hydrate

CAS Number	1138140-78-9
PubChem CID	19091724
IUPAC Name	calcium;2-hydroxybutanedioate;hydrate
Molecular Formula	C4H6CaO6
Molecular Weight	190.16
Topological Polar Surface Area	101
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Heavy Atom Count	11
Formal Charge	0
Complexity	118

SMILES

C(C(C(=O)[O-])O)C(=O)[O-].O.[Ca+2]

InChI

InChI=1S/C4H6O5.Ca.H2O/c5-2(4(8)9)1-3(6)7;;/h2,5H,1H2,(H,6,7)(H,8,9);;1H2/q;+2;/p-2

InChIKey

JSKMKXUMGIKAAX-UHFFFAOYSA-L

Chemical Structure

2D Structure

CAS: 1138140-78-9

CID: 19091724

Formula: C4H6CaO6

MW: 190.16

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	190.16
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	189.9790288
Monoisotopic Mass	189.9790288
Topological Polar Surface Area	101 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	118
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

Catalog	Name
OR1029108-01	Sodium 2-Hydroxysuccinate
OR1038657	Dimethyl 2-hydroxysuccinate
OR1068507-01	Dioctyl 2-hydroxysuccinate
OR1026976-01	Diethyl 2-Hydroxysuccinate
OR80207-01	(R) -Diethyl 2-hydroxysuccinate
OR1040034	Sodium 2- (carboxymethyl) -2-hydroxysuccinate
OR1002306-01	Dimethyl 2-ethyl-3-hydroxysuccinate
BUP18356-01	Mitiglinide calcium hydrate
IN12544-01	Calcium iodide hydrate
BUP15127-01	Fenoprofen Calcium hydrate

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