Methyl 2-aminothiazole-5-carboxylate

HCID 238005CAS 6633-61-0

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Grundinformationen

Standard-SMILES: COC(=O)c1cnc(N)s1
InChIKey: UJNNCGWBDJHCEM-UHFFFAOYSA-N
Summenformel: C5H6N2O2S
Durchschnittliche Molmasse: 158,18 g/mol
Monoisotopische Masse: 158,01499861

Namen und Bezeichner

Bevorzugter Name: Methyl 2-aminothiazole-5-carboxylate
IUPAC: methyl 2-amino-1,3-thiazole-5-carboxylate
Englischer Name: Methyl 2-aminothiazole-5-carboxylate
Summenformel: C5H6N2O2S
Molmasse: 158.18

Namen und Synonyme

Methyl 2-aminothiazole-5-carboxylateDTXSID60285518RefChem:814122DTXCID40236669640-111-76633-61-0Methyl 2-amino-1,3-thiazole-5-carboxylateMFCD037885625-THIAZOLECARBOXYLIC ACID, 2-AMINO-, METHYL ESTERSCHEMBL33099MLS0026083652-amino-5-carbomethoxy-thiazole

Weitere Namen anzeigen

NSC 42123RARECHEM AL BF 12632-aminothiazole-5-carboxylate2-aminothiazole-5-methyl formate2-AMino-5-(Methoxycarbonyl)thiazoleMethyl 2-AMino-5-thiazolecarboxylateMethyl 2-Aminothioazole-5-carboxylate2-Amino-5-(methoxycarbonyl)-1,3-thiazoleMethyl 2-Aminothiazole-5-carboxylate >

2-aminothiazole-5-carboxylic acid methyl esterHMS3078M17FS-2685BP-10836Methyl 2-imino-2,3-dihydrothiazole-5-carboxylateMethyl 2-imino-2,3-dihydro-1,3-thiazole-5-carboxylateMethyl2-aminothiazole-5-carboxylateNSC42123

Datenbank-Bezeichner

CAS: 6633-61-0
PubChem CID: 238005
DTXSID: DTXSID60285518
ChEMBL: CHEMBL1886840
EC Number: 640-111-7

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 93,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 10
Formalladung: 0
Komplexität: 142

Physikochemische Eigenschaften

Schmelzpunkt: 182 · 182-186°C
Siedepunkt: 298.7 · 298.7±13.0 °C(Predicted)
Dichte: 1.408 · 1.408±0.06 g/cm3(Predicted)
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 3.02 · 3.02±0.10(Predicted)
Aggregatzustand: Solid
Farbe: Tan to Light Brown
InChI: InChI=1S/C5H6N2O2S/c1-9-4(8)3-2-7-5(6)10-3/h2H,1H3,(H2,6,7)
InChIKey: UJNNCGWBDJHCEM-UHFFFAOYSA-N
SMILES: S1C(C(OC)=O)=CN=C1N
CAS Datenbank: 6633 · 6633-61-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.