Aminomalononitrile p-toluenesulphonate

C₁₀H₁₁N₃O₃SCAS 5098-14-6253.28 g/mol

Open in Covalent MOL file

Nitrile Primary amine Sulfonic acid

Properties

Molecular formula: C₁₀H₁₁N₃O₃S
Molar mass: 253.28 g/mol
Exact mass: 253.0521 Da
Melting point: 180–181 °C
logP: 0.60Crippen estimate
Polar surface area: 128.0 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed95.7% of notifiers
H312 Harmful in contact with skin95.7% of notifiers
H315 Causes skin irritation10.9% of notifiers
H319 Causes serious eye irritation10.9% of notifiers
H332 Harmful if inhaled95.7% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

5098-14-6

SMILES

Cc1ccc(S(=O)(=O)O)cc1.N#CC(N)C#N

InChIKey

MEUWQVWJLLBVQI-UHFFFAOYSA-N

InChI

InChI=1S/C7H8O3S.C3H3N3/c1-6-2-4-7(5-3-6)11(8,9)10;4-1-3(6)2-5/h2-5H,1H3,(H,8,9,10);3H,6H2

Weigh it out

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

Names and synonyms

9 names

Propanedinitrile, 2-amino-, 4-methylbenzenesulfonate (1:1)
Malononitrile, amino-, p-toluenesulfonate
Propanedinitrile, amino-, mono(4-methylbenzenesulfonate)
Aminomalononitrile tosylate
Aminomalonitrile tosylate
Aminomalononitrile p-toluenesulfonate
2-Aminomalononitrile tosylate
2-Aminomalononitrile 4-methylbenzenesulfonate
2-Aminopropanedinitrile 4-methylbenzenesulfonate

Reactions

AMINOMALONONITRILE p-TOLUENESULFONATE (Malononitrile, amino-, p-toluenesulfonate)product

Work with Aminomalononitrile p-toluenesulphonate

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.

p-Toluenesulfonic acid monohydrate6192-52-5Hydrate p-Toluenesulfonic acid104-15-4Free acid Sodium p-toluenesulfonate657-84-1Salt Pyridinium p-toluenesulfonate24057-28-1Salt Collidinium P-toluenesulfonate59229-09-3Salt Ferric p-toluenesulfonate77214-82-5Salt Trump IR134127-48-3Salt O-Benzylglycine toluene-p-sulphonate1738-76-7Salt L-Alanine benzyl ester tosylate42854-62-6Salt Valine benzyl ester 4-toluenesulfonate16652-76-9Salt L-Aspartic acid dibenzyl ester tosylate2886-33-1Salt L-Leucine benzyl ester p-toluenesulfonate1738-77-8Salt

Similar compounds

4-Methylbenzenesulfonyl cyanide19158-51-146 % similar Sulfanilic acid121-57-342 % similar (1,1'-Biphenyl)-4,4'-disulfonic acid5314-37-442 % similar Benzenesulfonic acid98-11-342 % similar (1,1'-Biphenyl)-4-sulfonic acid2113-68-041 % similar 2,5-Dimethylbenzenesulfonic acid609-54-140 % similar 4-Hydrazinobenzenesulfonic acid98-71-540 % similar 2-[(4-Methylphenyl)sulfonyl]acetonitrile5697-44-940 % similar

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

Same formula

Sulfamethoxazole723-46-6 3-Methyl-1-(3-sulfamidophenyl)-5-pyrazolone89-29-2

Elsewhere

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