ethyl 2-amino-1,3-thiazole-4-carboxylate

• ChemBase ID: 40666
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: c1(nc(sc1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)N
• InChI: InChI=1S/C6H8N2O2S/c1-2-10-5(9)4-3-11-6(7)8-4/h3H,2H2,1H3,(H2,7,8)
• InChIKey: XHFUVBWCMLLKOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-amino-1,3-thiazole-4-carboxylate
• Synonyms: Ethyl 2-aminothiazole-4-carboxylate; Ethyl 2-aminothiazole-4-carboxylate; Ethyl 2-amino-1,3-thiazole-4-carboxylate; 2-氨基噻唑-4-甲酸乙酯

Database IDs

• CAS Number: 5398-36-7; 127942-30-7
• MDL Number: MFCD03001333; MFCD00619079
• PubChem SID: 162045429
• PubChem CID: 73216

CALCULATED PROPERTIES

• Acid pKa: 16.046955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0332416
• LogD (pH = 7.4): 1.0334947
• Log P: 1.0334979
• Molar Refractivity: 41.842 cm^3
• Polarizability: 15.6411495 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177 °C; 175-177°C; 175-178°C; 175-181°C; 177-181 °C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: nwg
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >95%; 95+%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C6H8N2O2S

DETAILS

Sigma Aldrich - 705152

Packaging
1, 5 g in glass bottle