Calcium 2-oxopentanedioate xhydrate

CAT: 0926-CRA72678Size: 100 gDry Ice: NoHazardous: No

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CAT#:0926-CRA72678Size:100 g

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CAS Number

402726-78-7

Smiles

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

Molecular Formula

C5H6CaO6

Molecular Weight

202.18 g/mol

Controlled

Chemical Information

Calcium alpha-ketoglutarate Monohydrate

CAS Number	402726-78-7
PubChem CID	45357500
IUPAC Name	calcium;2-oxopentanedioate;hydrate
Molecular Formula	C5H6CaO6
Molecular Weight	202.18
Topological Polar Surface Area	98.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	160

SMILES

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

InChI

InChI=1S/C5H6O5.Ca.H2O/c6-3(5(9)10)1-2-4(7)8;;/h1-2H2,(H,7,8)(H,9,10);;1H2/q;+2;/p-2

InChIKey

VWPLIFKKLCVFCQ-UHFFFAOYSA-L

Chemical Structure

2D Structure

CAS: 402726-78-7

CID: 45357500

Formula: C5H6CaO6

MW: 202.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	202.18
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	201.9790288
Monoisotopic Mass	201.9790288
Topological Polar Surface Area	98.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	160
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	3
Compound Is Canonicalized	Yes

Catalog	Name
FD159716-01	Diethyl 2-oxopentanedioate
EC71044-01	Calcium 2-naphthylphosphate
FC40259-01	Calcium 2-oxoglutarate
FC137514-01	Calcium 2-aminoethyl phosphate
FD59498-01	2,4-Dihydroxybutanoic acid calcium
RCA87275-01	Calcium 3-methyl-2-oxovalerate hydrate
FC166420-01	Calcium 3-methyl-2-oxovalerate hydrate
FA161988-01	2-Aminoethyl dihydrogen phosphate calcium salt (2:1)
FF61515-01	Fenoprofen calcium
FC168626-01	Calcium phytate

Catalog	Name
OR1012597-01	Calcium 2-Oxopentanedioate Xhydrate
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C8520-01	Calcium DL-lactate; Calcium 2-Hydroxypropionate
IN11979	Calcium 2-Ethylhexanoate
TRC-C145773-1G	Calcium 2-Oxoglutarate
GTR19254978-01	Calcium 2-oxopropanoate