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

• ChemBase ID: 283037
• Molecular Formular: C7H8N2O2S
• Molecular Mass: 184.21562
• Monoisotopic Mass: 184.03064851
• SMILES: c1(sc(nc1)NC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(s1)NC1CC1
• InChI: InChI=1S/C7H8N2O2S/c10-6(11)5-3-8-7(12-5)9-4-1-2-4/h3-4H,1-2H2,(H,8,9)(H,10,11)
• InChIKey: XBDIVKWPKGCLKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441724
• PubChem SID: 180668568
• PubChem CID: 54595590

CALCULATED PROPERTIES

• Acid pKa: 4.0558243
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.42329025
• LogD (pH = 7.4): -2.0887973
• Log P: 1.0446535
• Molar Refractivity: 45.185 cm^3
• Polarizability: 16.527122 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 1.762

Product Information

• Purity: 95%