2-cyclopropaneamido-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 115726
• Molecular Formular: C8H8N2O3S
• Molecular Mass: 212.22572
• Monoisotopic Mass: 212.02556313
• SMILES: c1(nc(NC(=O)C2CC2)sc1)C(=O)O
• Canonical SMILES: O=C(C1CC1)Nc1scc(n1)C(=O)O
• InChI: InChI=1S/C8H8N2O3S/c11-6(4-1-2-4)10-8-9-5(3-14-8)7(12)13/h3-4H,1-2H2,(H,12,13)(H,9,10,11)
• InChIKey: WDXMURWIWZTWGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropaneamido-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-cyclopropaneamido-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-[(Cyclopropylcarbonyl)amino]-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09743140
• PubChem SID: 162100791
• PubChem CID: 19029467

CALCULATED PROPERTIES

• Acid pKa: 3.1607873
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.93681896
• LogD (pH = 7.4): -2.0750453
• Log P: 1.3772284
• Molar Refractivity: 49.8861 cm^3
• Polarizability: 18.507198 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.119

Product Information

• Purity: 95+%