ethyl 2-amino-1,3-thiazole-5-carboxylate

• ChemBase ID: 40939
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: c1(sc(nc1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(s1)N
• InChI: InChI=1S/C6H8N2O2S/c1-2-10-5(9)4-3-8-6(7)11-4/h3H,2H2,1H3,(H2,7,8)
• InChIKey: VNZXERIGKZNEKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-amino-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 2-aminothiazole-5-carboxylate; Ethyl 2-amino-1,3-thiazole-5-carboxylate; Ethyl 2-amino-1,3-thiazole-5-carboxylate 98%; Ethyl 2-aminothiazole-5-carboxylate; 2-Aminothiazole-5-carboxylic acid ethyl ester; 2-amino-thiazole-5-carboxylic acid ethyl ester; 2-氨基噻唑-5-甲酸乙酯; 2-氨基噻唑-5-羧酸乙酯

Database IDs

• CAS Number: 32955-21-8
• MDL Number: MFCD00602139
• PubChem SID: 162045702
• PubChem CID: 314628

CALCULATED PROPERTIES

• Acid pKa: 15.218181
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.97925824
• LogD (pH = 7.4): 0.98007655
• Log P: 0.980087
• Molar Refractivity: 41.9981 cm^3
• Polarizability: 15.644987 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-148°C; 158 - 160 °C; 158-160°C; 158-160°C; 159 - 161°C; 159-163 °C
• Hydrophobicity(logP): 0.869

Safety Information

• Storage Warning: IRRITANT; Irritant; Moisture & Light Sensitive
• German water hazard class: 2
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 708437

Packaging
1, 5 g in glass bottle