Ethyl 2-Aminobenzothiazole-6-carboxylate

HCID 601008

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Basic information

CAS: 50850-93-6
Standard SMILES: CCOC(=O)c1ccc2nc(N)sc2c1
InChIKey: VYJSGJXWKSDUSG-UHFFFAOYSA-N
Molecular formula: C10H10N2O2S
Average molar mass: 222.27 g/mol
Monoisotopic mass: 222.04629856

Names & identifiers

Preferred name: Ethyl 2-Aminobenzothiazole-6-carboxylate
IUPAC: ethyl 2-amino-1,3-benzothiazole-6-carboxylate
English name: Ethyl 2-amino-1,3-benzothiazole-6-carboxylate
Molecular formula: C10H10N2O2S
Molecular weight: 222.26

Names & synonyms

ethyl 2-aminobenzo[d]thiazole-6-carboxylateEthyl 2-aminobenzothiazole-6-carboxylate6-benzothiazolecarboxylic acid, 2-amino-, ethyl esterEthyl 2-aminobenzo(d)thiazole-6-carboxylateRefChem:594206672-388-5945-129-150850-93-6Ethyl 2-amino-1,3-benzothiazole-6-carboxylateEthyl 2-amino-benzothiazole-6-carboxylateMFCD001027242-Amino-benzothiazole-6-carboxylic acid ethyl ester

Show more names

Ethyl 2-amino-1AKOS BBS-00000329IFLAB-BB F1981-0015TIMTEC-BB SBB0101443-benzothiazole-6-carboxylate2-AMINO-6-ETHOXYCARBONYLBENZOTHIAZOLEEthyl2-Aminobenzothiazole-6-carboxylate>Ethyl2-aminobenzothiazole-6-carboxylate,97%

2-Amino-1,3-benzothiazole-6-carboxylic acid ethyl esterethyl 2-aminobenzo[d]thiazol-6-carboxylateE0985EN300-235720Ethyl 2-amino-1,3-benzothiazole-6-carboxylate #SR-010005122892BS2-aminobenzothiazole-6-carboxylic acid ethyl ester

Database identifiers

CAS: 50850-93-6
PubChem CID: 601008
DTXSID: DTXSID60344997
ChEMBL: CHEMBL95874
EC Number: 672-388-5、945-129-1
Nikkaji: J94.721K

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 93.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 250

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 241 · 241-243°C
Boiling point: 386.8 · 386.8±34.0 °C(Predicted)
Density: 1.364 · 1.364±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 2.79 · 2.79±0.10(Predicted)
form: Solid
color: White to Orange to Green
InChI: InChI=1S/C10H10N2O2S/c1-2-14-9(13)6-3-4-7-8(5-6)15-10(11)12-7/h3-5H,2H2,1H3,(H2,11,12)
InChIKey: VYJSGJXWKSDUSG-UHFFFAOYSA-N
SMILES: S1C2=CC(C(OCC)=O)=CC=C2N=C1N
CAS DataBase Reference: 50850 · 50850-93-6(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
HazardClass: IRRITANT
HS Code: 2934208090 · 2934208090

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H302 (25%): 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

Hazard information

Hazard Classes and Categories · 2 items

Acute Tox. 4 (25%)

Acute Tox. 4 (100%)

Safety data

hs_code: 2934208090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313