Ethyl 2-amino-4-phenyl-1,3-thiazole-5-carboxylate

HCID 73239CAS 64399-23-1

Substructure search Find similar structures

Basic information

Standard SMILES: CCOC(=O)c1sc(N)nc1-c1ccccc1
InChIKey: OZMXFXOHCUEEPD-UHFFFAOYSA-N
Molecular formula: C12H12N2O2S
Average molar mass: 248.3 g/mol
Monoisotopic mass: 248.06194862

Names & identifiers

Preferred name: Ethyl 2-amino-4-phenyl-1,3-thiazole-5-carboxylate
IUPAC: ethyl 2-amino-4-phenyl-1,3-thiazole-5-carboxylate
English name: Ethyl 2-amino-4-phenyl-5-thiazolecarboxylate
Molecular formula: C12H12N2O2S
Molecular weight: 248.3

Names & synonyms

64399-23-1Ethyl 2-amino-4-phenylthiazole-5-carboxylateethyl 2-amino-4-phenyl-1,3-thiazole-5-carboxylateEthyl 2-amino-4-phenyl-5-thiazolecarboxylate2-Amino-4-phenylthiazole-5-carboxylic Acid Ethyl Ester5-Thiazolecarboxylic acid, 2-amino-4-phenyl-, ethyl ester15JL78BU2WNSC 119931NSC-119931DTXSID802146432-AMINO-4-PHENYL-5-THIAZOLECARBOXYLIC ACID ETHYL ESTERRefChem:594166

Show more names

AURORA 19935BUTTPARK 16\03-22AKOS BBS-00007970TIMTEC-BB SBB005543ETHYL 2-AMINO-4-PHENYLTHIAZOLE-5-CARBOX&Ethyl-2-aMino-4-phenyl-5-thiazolecarboxy...Ethyl 2-amino-4-phenylthiazol-5-carboxylateethyl 4-phenyl-2-aminothiazole-5-carboxylate

DTXCID10137134624-146-5MFCD00022452NSC119931Oprea1_418076MLS000100538ethyl 2-amino-4-phenyl-thiazole-5-carboxylatePS-4401

Database identifiers

CAS: 64399-23-1
PubChem CID: 73239
DTXSID: DTXSID80214643
ChEMBL: CHEMBL367971
UNII: 15JL78BU2W
EC Number: 624-146-5
Nikkaji: J124.099D

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 93.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 269

Physicochemical properties

Melting point: 169 · 169-173 °C (lit.)
Boiling point: 449.1 · 449.1±33.0 °C(Predicted)
Density: 1.2701 · 1.2701 (rough estimate)
refractive index: 1.595 · 1.5950 (estimate)
storage temp.: 2 · 2-8°C, protect from light
solubility: soluble in Dimethylformamide
pka: 2.51 · 2.51±0.10(Predicted)
form: Crystalline Powder
color: Light brown
BRN: 222259 · 222259
InChI: 1S/C12H12N2O2S/c1-2-16-11(15)10-9(14-12(13)17-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,13,14)
InChIKey: OZMXFXOHCUEEPD-UHFFFAOYSA-N
SMILES: CCOC(=O)c1sc(N)nc1-c2ccccc2
CAS DataBase Reference: 64399 · 64399-23-1(CAS DataBase Reference)
FDA UNII: 15 JL78BU2W · 15JL78BU2W
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 264 · P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22-36
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29341000 · 29341000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.