O-benzylglycine toluene-p-sulphonate

HCID 6451311CAS 1738-76-7

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Basic information

Standard SMILES: Cc1ccc(S(=O)(=O)O)cc1.NCC(=O)OCc1ccccc1
InChIKey: WJKJXKRHMUXQSL-UHFFFAOYSA-N
Molecular formula: C16H19NO5S
Average molar mass: 337.4 g/mol
Monoisotopic mass: 337.09839371

Overview

Benzyl glycinate 4-methylbenzenesulfonate salt is an alpha-amino acid ester.

Names & identifiers

Preferred name: O-benzylglycine toluene-p-sulphonate
IUPAC: benzyl 2-aminoacetate;4-methylbenzenesulfonic acid
English name: Benzyl glycinate p-toluenesulfonate
Molecular formula: C16H19NO5S
Molecular weight: 337.39

Names & synonyms

1738-76-7O-Benzylglycine toluene-p-sulphonateEINECS 217-094-6Glycine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)DTXSID10169657RefChem:855204DTXCID2092148217-094-6H-Gly-OBzl.TosOHGlycine Benzyl Ester p-Toluenesulfonate114342-15-3Glycine benzyl ester p-toluenesulfonate salt

Show more names

H-GLY-OBZL TOSOHycine toLuene-p-suLGLY-OBZL TOSGLY-OBZL TSOHH-GLY-OBZL TOSGly-OBzl·TosOH

H-GLY-OBZL P-TOSYLATEBenzyl glycinate p-toluenesulfonatebenzyl 2-aminoacetate;4-methylbenzenesulfonic acidMFCD000354254-methylbenzene-1-sulfonic acid; benzyl 2-aminoacetateh-gly-obzlp-tosylateRacecadotril Impurity PBenzyl glycinate p-toluenesulfonate salt

Database identifiers

CAS: 1738-76-7
PubChem CID: 6451311
DTXSID: DTXSID10169657
ChEBI: CHEBI:196620
EC Number: 217-094-6

Properties

Computed structural properties

Topological polar surface area: 115 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 23
Formal charge: 0
Complexity: 348

Physicochemical properties

Melting point: 132 · 132-134 °C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: 0.1 g/mL, · methanol: 0.1 g/mL, clear
form: Solid
color: White to Off-White
Water Solubility: almost transparency
BRN: 3600116 · 3600116
Major Application: peptide synthesis
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)
InChIKey: WJKJXKRHMUXQSL-UHFFFAOYSA-N
SMILES: C1(S(O)(=O)=O)=CC=C(C)C=C1.C(OCC1=CC=CC=C1)(=O)CN
CAS DataBase Reference: 1738 · 1738-76-7(CAS DataBase Reference)
UNSPSC Code: 12352209 · 12352209
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 312 · H312-H302-H332
Precautionary statements: 280 · P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
HS Code: 29225090 · 29225090
Storage Class: 11 · 11 - Combustible Solids
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 44.4% (4 of 9) of reports.

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

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, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 27-03-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/18189

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

Safety data

wgk: 3
hs_code: 29225090
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H312-H302-H332
REACH Registrations: Active
Precautionary statements: P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312