3-(1H-pyrrol-1-yl)thiophene-2-carboxylic acid

• ChemBase ID: 40527
• Molecular Formular: C9H7NO2S
• Molecular Mass: 193.22238
• Monoisotopic Mass: 193.01974947
• SMILES: c1(c(n2cccc2)ccs1)C(=O)O
• Canonical SMILES: OC(=O)c1sccc1n1cccc1
• InChI: InChI=1S/C9H7NO2S/c11-9(12)8-7(3-6-13-8)10-4-1-2-5-10/h1-6H,(H,11,12)
• InChIKey: WSCYUZJLJQNLSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrrol-1-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(pyrrol-1-yl)thiophene-2-carboxylic acid
• Synonyms: 3-(1H-pyrrol-1-yl)thiophene-2-carboxylic acid; 3-(1H-Pyrrol-1-yl)-2-thiophenecarboxylic acid

Database IDs

• CAS Number: 74772-17-1
• MDL Number: MFCD00100445
• PubChem SID: 162045290
• PubChem CID: 2776534

CALCULATED PROPERTIES

• Acid pKa: 3.3475559
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.24251793
• LogD (pH = 7.4): -1.6268754
• Log P: 1.9003
• Molar Refractivity: 59.9565 cm^3
• Polarizability: 19.315416 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C; 174-176°C; 184 (dec) °C; 184°C(dec)
• Hydrophobicity(logP): 2.709

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%