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

• ChemBase ID: 60266
• Molecular Formular: C7H8N2O2S
• Molecular Mass: 184.21562
• Monoisotopic Mass: 184.03064851
• SMILES: c1(nc(sc1)NC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)NC1CC1
• InChI: InChI=1S/C7H8N2O2S/c10-6(11)5-3-12-7(9-5)8-4-1-2-4/h3-4H,1-2H2,(H,8,9)(H,10,11)
• InChIKey: UDCFYQZUJUDUKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13176390
• PubChem SID: 162026007
• PubChem CID: 45494574

CALCULATED PROPERTIES

• Acid pKa: 3.9340694
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.28534684
• LogD (pH = 7.4): -1.903275
• Log P: 1.2980645
• Molar Refractivity: 45.0289 cm^3
• Polarizability: 16.523228 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.962

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%