ethyl 2-amino-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 32169
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: c1(c(nc(s1)N)C)C(=O)OCC
• Canonical SMILES: Cc1nc(sc1C(=O)OCC)N
• InChI: InChI=1S/C7H10N2O2S/c1-3-11-6(10)5-4(2)9-7(8)12-5/h3H2,1-2H3,(H2,8,9)
• InChIKey: WZHUPCREDVWLKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-methyl-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 2-amino-4-methylthiazole-5-carboxylate 98%; Ethyl 2-amino-4-methyl-1,3-thiazole-5-carboxylate; 2-Amino-4-methyl-thiazole-5-carboxylic acid ethyl ester; Ethyl 2-amino-4-methylthiazole-5-carboxylate; Ethyl 2-amino-4-methylthiazole-5-carboxylate; 2-氨基-4-甲基噻唑-5-甲酸乙酯

Database IDs

• CAS Number: 7210-76-6
• MDL Number: MFCD00123414
• PubChem SID: 24883426; 160995476
• PubChem CID: 343747

CALCULATED PROPERTIES

• Acid pKa: 15.295504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1108207
• LogD (pH = 7.4): 1.1114491
• Log P: 1.1114571
• Molar Refractivity: 46.5896 cm^3
• Polarizability: 17.383913 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-176°C; 176-180 °C(lit.); 176-180°C; 177 - 179°C; 188 - 190 °C
• Partition Coefficient: 1.349
• Hydrophobicity(logP): 1.368

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95%; 95+%; 96%; 97%
• Empirical Formula (Hill Notation): C7H10N2O2S

DETAILS

Sigma Aldrich - 646016

Packaging
1, 5 g in glass bottle