5-cyclopropylthiophene-2-carboxylic acid

• ChemBase ID: 238520
• Molecular Formular: C8H8O2S
• Molecular Mass: 168.21292
• Monoisotopic Mass: 168.0245005
• SMILES: s1c(ccc1C1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)C1CC1
• InChI: InChI=1S/C8H8O2S/c9-8(10)7-4-3-6(11-7)5-1-2-5/h3-5H,1-2H2,(H,9,10)
• InChIKey: VRNOULWNJXYFAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropylthiophene-2-carboxylic acid
• IUPAC Traditional name: 5-cyclopropylthiophene-2-carboxylic acid
• Synonyms: 5-cyclopropylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD06802416
• PubChem SID: 164294430
• PubChem CID: 23004859

CALCULATED PROPERTIES

• Acid pKa: 3.3681366
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3394217
• LogD (pH = 7.4): -0.95331854
• Log P: 2.4574327
• Molar Refractivity: 42.4538 cm^3
• Polarizability: 16.10019 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.592

Product Information

• Purity: 95%