2-cyclopropyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 88596
• Molecular Formular: C7H7NO2S
• Molecular Mass: 169.20098
• Monoisotopic Mass: 169.01974947
• SMILES: s1c(cnc1C1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(s1)C1CC1
• InChI: InChI=1S/C7H7NO2S/c9-7(10)5-3-8-6(11-5)4-1-2-4/h3-4H,1-2H2,(H,9,10)
• InChIKey: CMLJGFNWFOWZBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-cyclopropyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 5-Carboxy-2-cyclopropyl-1,3-thiazole; 2-Cyclopropyl-1,3-thiazole-5-carboxylic acid

Database IDs

• CAS Number: 1094230-05-3
• MDL Number: MFCD11208434
• PubChem SID: 162075519
• PubChem CID: 43156427

CALCULATED PROPERTIES

• Acid pKa: 3.259462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.91782045
• LogD (pH = 7.4): -2.1138124
• Log P: 1.3249218
• Molar Refractivity: 40.1466 cm^3
• Polarizability: 15.28794 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 1.574

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95%