Aminosalicylate calcium

C₁₄H₁₂CaN₂O₆CAS 6059-16-1344.34 g/mol

Open in Covalent MOL file

Carboxylic acid Primary amine

Properties

Molecular formula: C₁₄H₁₂CaN₂O₆
Molar mass: 344.34 g/mol
Exact mass: 344.0321 Da
logP: -0.30Crippen estimate
Polar surface area: 172.8 Å²
H-bond donors / acceptors: 4 / 6
Rotatable bonds: 2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

6059-16-1

SMILES

C1=CC(=C(C=C1N)[O-])C(=O)O.C1=CC(=C(C=C1N)[O-])C(=O)O.[Ca+2]

InChIKey

XDWVNCOPMIEDJK-UHFFFAOYSA-L

InChI

InChI=1S/2C7H7NO3.Ca/c2*8-4-1-2-5(7(10)11)6(9)3-4;/h2*1-3,9H,8H2,(H,10,11);/q;;+2/p-2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

4-Aminosalicylic acid calcium salt

Work with Aminosalicylate calcium

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

4-Aminosalicylic acid65-49-6Free acid Sodium p-aminosalicylate133-10-8Salt Aminosalicylate sodium6018-19-5Salt Calcium p-aminosalicylate133-15-3

Similar compounds

4-Aminophthalic acid5434-21-962 % similar 4,4'-Diamino-[1,1'-biphenyl]-2,2'-dicarboxylic acid17557-76-556 % similar 4-Amino-2-chlorobenzoic acid2457-76-355 % similar 4-Amino-2-methylbenzoic acid2486-75-155 % similar 4-Amino-2-fluorobenzoic acid446-31-155 % similar 5-Aminosalicylic acid89-57-653 % similar 4-Amino-2-nitrobenzoic acid610-36-652 % similar 5-Amino-2-bromobenzoic acid2840-02-051 % similar

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

Elsewhere

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