5-cyclopropaneamidothiophene-2-carboxylic acid

• ChemBase ID: 252857
• Molecular Formular: C9H9NO3S
• Molecular Mass: 211.23766
• Monoisotopic Mass: 211.03031415
• SMILES: c1(sc(C(=O)O)cc1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccc(s1)C(=O)O
• InChI: InChI=1S/C9H9NO3S/c11-8(5-1-2-5)10-7-4-3-6(14-7)9(12)13/h3-5H,1-2H2,(H,10,11)(H,12,13)
• InChIKey: DGZWPZIMGXXBLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropaneamidothiophene-2-carboxylic acid
• IUPAC Traditional name: 5-cyclopropaneamidothiophene-2-carboxylic acid
• Synonyms: 5-[(cyclopropylcarbonyl)amino]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD08691189
• PubChem SID: 164308767
• PubChem CID: 16227467

CALCULATED PROPERTIES

• Acid pKa: 3.3430564
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.41470793
• LogD (pH = 7.4): -1.6894661
• Log P: 1.7272127
• Molar Refractivity: 51.6262 cm^3
• Polarizability: 19.305035 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 1.347

Product Information

• Purity: 95%