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

• ChemBase ID: 240543
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: c1(sc(cn1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncc(s1)N
• InChI: InChI=1S/C6H8N2O2S/c1-2-10-6(9)5-8-3-4(7)11-5/h3H,2,7H2,1H3
• InChIKey: IZCSREAMZDZVFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1,3-thiazole-2-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1,3-thiazole-2-carboxylate
• Synonyms: ethyl 5-amino-1,3-thiazole-2-carboxylate

Database IDs

• MDL Number: MFCD20697238
• PubChem SID: 164296453
• PubChem CID: 21955445

CALCULATED PROPERTIES

• Acid pKa: 17.739614
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.50693357
• LogD (pH = 7.4): 0.50693834
• Log P: 0.5069384
• Molar Refractivity: 41.3778 cm^3
• Polarizability: 15.650339 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.469

Product Information

• Purity: 95%