O-Benzylglycine toluene-p-sulphonate

C₁₆H₁₉NO₅SCAS 1738-76-7337.39 g/mol

Open in Covalent MOL file

Ester Primary amine Sulfonic acid

Properties

Molecular formula: C₁₆H₁₉NO₅S
Molar mass: 337.39 g/mol
Exact mass: 337.0984 Da
Melting point: 132–133 °C
logP: 1.93Crippen estimate
Polar surface area: 106.7 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation11.1% of notifiers
H319 Causes serious eye irritation22.2% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation11.1% of notifiers

Aggregated from 9 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1738-76-7

SMILES

Cc1ccc(S(=O)(=O)O)cc1.NCC(=O)OCc1ccccc1

InChIKey

WJKJXKRHMUXQSL-UHFFFAOYSA-N

InChI

InChI=1S/C9H11NO2.C7H8O3S/c10-6-9(11)12-7-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6-7,10H2;2-5H,1H3,(H,8,9,10)

Weigh it out

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

Names and synonyms

14 names · show all

Glycine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)
Glycine, benzyl ester, p-toluenesulfonate
Glycine, phenylmethyl ester, 4-methylbenzenesulfonate
Glycine benzyl ester p-tosylate
Glycine benzyl ester tosylate
Benzyl glycinate p-toluenesulfonate
Benzyl glycinate p-tolylsulfonate
Benzyl glycinate p-toluenesulfonic acid salt
Benzyl glycinate tosylate
Benzyl glycinate toluenesulfonate
Glycine benzyl ester 4-toluenesulfonate
Glycine benzyl ester 4-toluenesulfonic acid salt
Gly-OBzl TosOH
H-Gly-OBzl toluenesulfonate

Work with O-Benzylglycine toluene-p-sulphonate

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 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 1-Cyclohexyl-3-(2-morpholinoethyl)carbodiimide metho-p-toluenesulfonate2491-17-0Salt

Similar compounds

Benzyl propionate122-63-445 % similar Benzyl 2-hydroxyacetate30379-58-945 % similar Dibenzyl succinate103-43-544 % similar Benzyl-PEG5-ots129086-10-844 % similar Dibenzyl malonate15014-25-244 % similar Tosylate of triethylene glycol monobenzyl ether84131-04-444 % similar Benzyl phenylacetate102-16-943 % similar Benzyl butyrate103-37-743 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook