Sodium 2-phosphono-1,2,4-butanetricarboxylate

C₇H₁₀NaO₉PCAS 40372-66-5292.11 g/mol

Open in Covalent MOL file

Carboxylic acid Phosphonate

Properties

Molecular formula: C₇H₁₀NaO₉P
Molar mass: 292.11 g/mol
Exact mass: 291.9960 Da
logP: -1.05Crippen estimate
Polar surface area: 169.4 Å²
H-bond donors / acceptors: 5 / 4
Rotatable bonds: 7

Identifiers

CAS number

40372-66-5

SMILES

[O-]C(=O)CCC(CC(=O)O)(C(=O)O)P(=O)(O)O.[Na+]

InChIKey

RTHGWTJOCVHZGK-UHFFFAOYSA-N

InChI

InChI=1S/C7H11O9P.Na/c8-4(9)1-2-7(6(12)13,3-5(10)11)17(14,15)16;/h1-3H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16);

Weigh it out

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

Names and synonyms

5 names

1,2,4-Butanetricarboxylic acid, 2-phosphono-, sodium salt (1:?)
1,2,4-Butanetricarboxylic acid, 2-phosphono-, sodium salt
2-Phosphono-1,2,4-butanetricarboxylic acid sodium salt
1,2,4-Tricarboxy-2-phosphonobutane sodium salt
Chelest PH 435

Work with Sodium 2-phosphono-1,2,4-butanetricarboxylate

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

2-Phosphonobutane-1,2,4-tricarboxylic acid37971-36-171 % similar Monosodium citrate18996-35-549 % similar Potassium citrate7778-49-643 % similar Disodium citrate144-33-241 % similar Disodium nitrilotriacetate15467-20-639 % similar Sodium 1,2,3-propanetricarboxylate hydrate (4:2:3)6132-05-439 % similar Disodium ethylenediaminetetraacetate139-33-338 % similar Trisodium edta150-38-938 % similar

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

Elsewhere

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