Ethyl 2-aminothiazole-5-carboxylate structure

3D Mol Similar

Ethyl 2-aminothiazole-5-carboxylate

: Iupac Name：ethyl 2-amino-1,3-thiazole-5-carboxylate; CAS No.: 32955-21-8; Molecular Weight：172.2; Modify Date.: 2022-12-12 04:32; Introduction:
White to yellow or light brown crystal or powder
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1. Names and Identifiers

: 1.1 Name; Ethyl 2-aminothiazole-5-carboxylate; 1.2 Synonyms; 2-AMINO-THIAZOLE-5-CARBOXYLATE ETHYL ESTER 2-AMINO-THIAZOLE-5-CARBOXYLIC ACID ETHYL ESTER 2-Aminothiazole-5-carboxylic Acid Ethyl Ester BUTTPARK 77\50-04 ETHYL 2-AMINO-1,3-THIAZOLE-5-CARBOXYLATE Ethyl-2-aminothiazole-5-carbonylate RARECHEM AL BI 1263 Thiazole,2-amino-5-carboxylic acid ethyl ester

1.3 CAS No.: 32955-21-8

1.4 CID: 314628

1.5 EINECS(EC#): 676-105-6

1.6 Molecular Formula: C6H8N2O2S (isomer)

1.7 Inchi: InChI=1S/C6H8N2O2S/c1-2-10-5(9)4-3-8-6(7)11-4/h3H,2H2,1H3,(H2,7,8)

1.8 InChIkey: VNZXERIGKZNEKB-UHFFFAOYSA-N

1.9 Canonical Smiles: CCOC(=O)C1=CN=C(N)S1

1.10 Isomers Smiles: CCOC(=O)C1=CN=C(S1)N

2. Properties

2.1 Density: 1.336±0.06 g/cm3(Predicted)

2.1 Melting point: 144-148

2.1 Boiling point: 308.0±15.0 °C(Predicted)

2.1 Refractive index: 1.588

2.1 Flash Point: 140.1 °C

2.1 Precise Quality: 172.03100

2.1 PSA: 93.45000

2.1 logP: 1.48320

2.1 Λmax: 299nm(EtOH)(lit.)

2.2 Appearance: Yellow Powder

2.3 Storage: 2-8°C

2.4 Chemical Properties: White to yellow or light brown crystal or powder

2.5 Color/Form: Pale-yellow to Yellow-brown Solid

2.6 pKa: 3.12±0.10(Predicted)

2.7 StorageTemp: 2-8°C

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: 36/37/38

3.1 Safety Statements: 26-36/37/39

3.1 Hazard Class: IRRITANT

3.1 Hazard Declaration: H302+H312+H332

3.1 RIDADR: NONH for all modes of transport

3.1 Caution Statement: P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501

3.1 WGK Germany: 2

3.1 Safety: Hazard Codes of Ethyl 2-aminothiazole-5-carboxylate (CAS NO.32955-21-8):?Xi
Risk Statements: 36/37/38?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36/37/39?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.

3.2 Specification: ?Ethyl 2-aminothiazole-5-carboxylate , its cas register number is 32955-21-8. It also can be called Ethyl 2-amino-1,3-thiazole-5-carboxylate ; and 2-Amino-5-(ethoxycarbonyl)thiazole .

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Synthesis Route

32955-21-8Total: 7 Synthesis Route

1001-26-9 91 Suppliers

32955-21-8 176 Suppliers

Literatures:
Arkivoc, , vol. 2010, # 6 p. 32 - 38
Yield: ~88%

5941-55-9 16 Suppliers

32955-21-8 176 Suppliers

Literatures:
Tetrahedron Letters, , vol. 42, # 11 p. 2101 - 2102
Yield: null

99903-61-4

32955-21-8 176 Suppliers

Literatures:
Recueil des Travaux Chimiques des Pays-Bas, , vol. 63, p. 226
Yield: null

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6. Precursor and Product

precursor:

105-39-5

33142-21-1

17356-08-0

1001-26-9

109-94-4

5941-55-9

99903-61-4

111603-56-6

product :

32955-22-9

136539-01-0

1029088-17-2

41731-83-3

1215121-72-4

81449-93-6

302964-01-8

827038-81-3

302964-02-9

71132-06-4

7. Other Information

7.0 Chemical Properties: White to yellow or light brown crystal or powder

7.1 Uses: 2-Amino-5-thiazolecarboxylic Acid Ethyl Ester is used in the synthesis of dual-action antidiabetic agents that inhibit glycogen phosphorylase.

7.2 Synthesis Reference(s): Tetrahedron Letters, 42, p. 2101, 2001 DOI: 10.1016/S0040-4039(01)00161-7

8. Computational chemical data

Molecular Weight: 172.2g/mol
Molecular Formula: C₆H₈N₂O₂S
Compound Is Canonicalized: True
XLogP3-AA: 1.2
Exact Mass: 172.03064868
Monoisotopic Mass: 172.03064868
Complexity: 154
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 93.4
Heavy Atom Count: 11
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBjMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQQAAAACADh0gYvmRJIFAisABD3bAAA8KlVCDlAUA0oSECABAhAIAgGAIACAAJAIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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