chempirical

Calcium malate

C4H4CaO5CAS 17482-42-7172.15 g/mol

Open in Covalent MOL file
O−OOHO−OCa2+
AlcoholCarboxylic acid

Properties

Molecular formula
C4H4CaO5
Molar mass
172.15 g/mol
Exact mass
171.9685 Da
logP
-1.47Crippen estimate
Polar surface area
94.8 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
3

Identifiers

CAS number
17482-42-7
SMILES
[O-]C(=O)CC(O)C([O-])=O.[Ca+2]
InChIKey
KOOLTIBWTPKLIR-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O5.Ca/c5-2(4(8)9)1-3(6)7;/h2,5H,1H2,(H,6,7)(H,8,9);

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Names and synonyms

4 names
  • Butanedioic acid, 2-hydroxy-, calcium salt (1:?)
  • Malic acid, calcium salt
  • Butanedioic acid, hydroxy-, calcium salt
  • E 352

Work with Calcium malate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

L-Hydroxysuccinic acid disodium salt138-09-079 % similar Sodium malate22798-10-379 % similar Sodium malate676-46-079 % similar Magnesium malate869-06-779 % similar Calcium L-aspartate21059-46-156 % similar Aspartic acid calcium salt (2:1)39162-75-956 % similar Calcium 4-methyl-2-hydroxypentanoate93778-33-755 % similar Pentanedioic acid, 2-hydroxy-, sodium salt (1:2), (2R)-103404-90-653 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook