2-Amino-1,3-thiazole-4-carboxylic acid, N-BOC protected

HCID 1502051

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 83673-98-7
Standard-SMILES: CC(C)(C)OC(=O)Nc1nc(C(=O)O)cs1
InChIKey: PIWSRJPUYPNQJE-UHFFFAOYSA-N
Summenformel: C9H12N2O4S
Durchschnittliche Molmasse: 244,27 g/mol
Monoisotopische Masse: 244,05177786

Namen und Bezeichner

Bevorzugter Name: 2-Amino-1,3-thiazole-4-carboxylic acid, N-BOC protected
IUPAC: 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
Englischer Name: Boc-2-amino-4-thiazole-carboxylic acid
Summenformel: C9H12N2O4S
Molmasse: 244.27

Namen und Synonyme

2-Amino-1,3-thiazole-4-carboxylic acid, N-BOC protectedRefChem:462932689-053-483673-98-72-BOC-AMINOTHIAZOLE-4-CARBOXYLIC ACIDBoc-2-amino-4-thiazole-carboxylic acidMFCD021810572-((tert-butoxycarbonyl)amino)thiazole-4-carboxylic acid2-(tert-butoxycarbonylamino)thiazole-4-carboxylic acid2-{[(tert-butoxy)carbonyl]amino}-1,3-thiazole-4-carboxylic acid2-Tert-butoxycarbonylaminothiazole-4-carboxylic acid2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic Acid

Weitere Namen anzeigen

N-BOC protected2-Boc-AminothiazoL3-thiazole-4-carboxylic acidN-Boc-2-aMino thiazole-4-carboxylic acid2-(N-BOC-Amino)-thiazol-4-carboxylic acid2-(tert-butoxycarbonyl)thiazole-4-carboxylic acid

2-tert-Butoxycarbonylamino-thiazole-4-carboxylic acid2-[(tert-Butoxycarbonyl)amino]thiazole-4-carboxylic acid2-(Boc-amino)thiazole-4-carboxylic acid2-[(tert-butoxycarbonyl)amino]-1,3-thiazole-4-carboxylic acidBOC-2-AMINO-4-THIAZOLE-CARBIXYLIC ACID2-(tert-butoxycarbonyl)amino-1,3-thiazole-4-carboxylic acid2-[[(tert-butoxy)carbonyl]amino]-1,3-thiazole-4-carboxylic acid2-Boc-Aminothiazole-4-carboxylicacid

Datenbank-Bezeichner

CAS: 83673-98-7
PubChem CID: 1502051
DTXSID: DTXSID70363593
EC Number: 689-053-4
Nikkaji: J1.367.772G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 117 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 4
Schwere Atome: 16
Formalladung: 0
Komplexität: 290

Physikochemische Eigenschaften

Schmelzpunkt: 250 · 250-252
Dichte: 1.406 · 1.406±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 5.53 · 5.53±0.70(Predicted)
Aggregatzustand: solid
Farbe: Pale yellow
InChI: InChI=1S/C9H12N2O4S/c1-9(2,3)15-8(14)11-7-10-5(4-16-7)6(12)13/h4H,1-3H3,(H,12,13)(H,10,11,14)
InChIKey: PIWSRJPUYPNQJE-UHFFFAOYSA-N
SMILES: S1C=C(C(O)=O)N=C1NC(OC(C)(C)C)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.