2-(ethylamino)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 284131
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: c1(sc(nc1)NCC)C(=O)O
• Canonical SMILES: CCNc1ncc(s1)C(=O)O
• InChI: InChI=1S/C6H8N2O2S/c1-2-7-6-8-3-4(11-6)5(9)10/h3H,2H2,1H3,(H,7,8)(H,9,10)
• InChIKey: WKGIEGBAYCKWIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(ethylamino)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(ethylamino)-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD20502075
• PubChem SID: 180669662
• PubChem CID: 54595878

CALCULATED PROPERTIES

• Acid pKa: 4.0570216
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5314276
• LogD (pH = 7.4): -2.1971555
• Log P: 0.935897
• Molar Refractivity: 42.7224 cm^3
• Polarizability: 15.412523 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 1.707

Product Information

• Purity: 95%