2-(ethylamino)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 117836
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: c1(nc(sc1)NCC)C(=O)O
• Canonical SMILES: CCNc1nc(cs1)C(=O)O
• InChI: InChI=1S/C6H8N2O2S/c1-2-7-6-8-4(3-11-6)5(9)10/h3H,2H2,1H3,(H,7,8)(H,9,10)
• InChIKey: WSXITIJJLMMEAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(ethylamino)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(ethylamino)-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD16653306
• PubChem SID: 162090149
• PubChem CID: 22250124

CALCULATED PROPERTIES

• Acid pKa: 3.9346948
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.39400575
• LogD (pH = 7.4): -2.0119705
• Log P: 1.1893079
• Molar Refractivity: 42.5663 cm^3
• Polarizability: 15.40864 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Partition Coefficient: 0.465
• Hydrophobicity(logP): 1.907

Product Information

• Purity: 95%; 95+%