N-Phenylglycin

N-Phenylglycine

HCID 66025CAS 103-01-5

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Grundinformationen

Standard-SMILES: O=C(O)CNc1ccccc1
InChIKey: NPKSPKHJBVJUKB-UHFFFAOYSA-N
Summenformel: C8H9NO2
Durchschnittliche Molmasse: 151,16 g/mol
Monoisotopische Masse: 151,06332853

Überblick

N-phenylglycine is a glycine carrying an N-phenyl substituent. It has a role as an allergen.

Namen und Bezeichner

Bevorzugter Name: N-Phenylglycine
IUPAC: 2-anilinoacetic acid
Lokaler Name: N-Phenylglycin
Englischer Name: Anilinoacetic acid
Summenformel: C8H9NO2
Molmasse: 151.16

Namen und Synonyme

N-Phenylglycine103-01-5Anilinoacetic acidCHEBI:5547737YJW036TPDTXSID2047016RefChem:830994DTXCID0027016203-070-22-(phenylamino)acetic acid2-anilinoacetic acidGlycine, phenyl-

Weitere Namen anzeigen

PHENYL GLYCINEN-PGCPH-GLY-OHDL-Phg-OHN-Ph-Gly-OHAKOS B003332N-PhenylgcineJACS-103-01-5N-PHENYLGLYCIN

(Phenylamino)acetic acidGlycine, N-phenyl-N-phenyl glycineN-Phenylaminoacetic acidMFCD00014009n-phenyl-glycineBIDD:GT0243AI3-09070

Datenbank-Bezeichner

CAS: 103-01-5
PubChem CID: 66025
DTXSID: DTXSID2047016
ChEMBL: CHEMBL3306206
ChEBI: CHEBI:55477
UNII: 37YJW036TP
EC Number: 203-070-2
Nikkaji: J9.337H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 49,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 11
Formalladung: 0
Komplexität: 130

Experimentelle und physikochemische Eigenschaften

LogP0.62

Collision Cross Section134.6 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0027806]

Physikochemische Eigenschaften

Schmelzpunkt: 121 · 121-123 °C (lit.)
Siedepunkt: 273.17 °C · 273.17°C (rough estimate)
Dichte: 1.2023 · 1.2023 (rough estimate)
Brechungsindex: 1.581 · 1.5810 (estimate)
storage temp.: Store at RT.
Löslichkeit: DMSO (Sparingly), Methanol (Slightly)
Aggregatzustand: Fine Powder
pka: 1.83 · 1.83, 4.39(at 25℃)
Farbe: Ochre to yellow-brown
Wasserlöslichkeit: moderately soluble
Merck: 14 · 14,7292
BRN: 509838 · 509838
Major Application: peptide synthesis
InChI: 1S/C8H9NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,10,11)
InChIKey: NPKSPKHJBVJUKB-UHFFFAOYSA-N
SMILES: OC(=O)CNc1ccccc1
CAS Datenbank: 103 · 103-01-5(CAS DataBase Reference)
NIST chemische Informationen: N-Phenylglycine(103-01-5)
EPA chemische Informationen: Glycine, N-phenyl- (103-01-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) 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, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29224995
risk_code: 36/37/38
safety_code: 22-24/25-44-35-28-7-4
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationGlycine, N-phenyl-: ACTIVE

Anwendungen

VerwendenN-Phenylglycine is a derivative of Glycine (G615990). N-Phenylglycine is also sometimes coupled with Glycidyl methacrylate to create a surface active comonomer that promotes adhesive bonding of materials to hard tooth tissues.