3-cyclopropylthiophene-2-carboxylic acid

• ChemBase ID: 251410
• Molecular Formular: C8H8O2S
• Molecular Mass: 168.21292
• Monoisotopic Mass: 168.0245005
• SMILES: c1(c(C2CC2)ccs1)C(=O)O
• Canonical SMILES: OC(=O)c1sccc1C1CC1
• InChI: InChI=1S/C8H8O2S/c9-8(10)7-6(3-4-11-7)5-1-2-5/h3-5H,1-2H2,(H,9,10)
• InChIKey: WGKWJMSBCFTXSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropylthiophene-2-carboxylic acid
• IUPAC Traditional name: 3-cyclopropylthiophene-2-carboxylic acid
• Synonyms: 3-cyclopropylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD13195793
• PubChem SID: 164307320
• PubChem CID: 45791351

CALCULATED PROPERTIES

• Acid pKa: 3.3580039
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19731726
• LogD (pH = 7.4): -1.0881599
• Log P: 2.3249934
• Molar Refractivity: 42.5927 cm^3
• Polarizability: 16.096521 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.492

Product Information

• Purity: 95%