2-amino-4-ethyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 242103
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: c1(c(nc(s1)N)CC)C(=O)O
• Canonical SMILES: CCc1nc(sc1C(=O)O)N
• InChI: InChI=1S/C6H8N2O2S/c1-2-3-4(5(9)10)11-6(7)8-3/h2H2,1H3,(H2,7,8)(H,9,10)
• InChIKey: OHUPJQLYQCVDHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-ethyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-amino-4-ethyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-amino-4-ethyl-1,3-thiazole-5-carboxylic acid

Database IDs

• CAS Number: 191105-37-0
• MDL Number: MFCD13188627
• PubChem SID: 164298013
• PubChem CID: 23436450

CALCULATED PROPERTIES

• Acid pKa: 4.0178323
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5097324
• LogD (pH = 7.4): -2.1095583
• Log P: 0.8355319
• Molar Refractivity: 41.6988 cm^3
• Polarizability: 15.335472 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 0.497

Product Information

• Purity: 95%