2-(1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

• ChemBase ID: 30072
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)O)n1cccc1
• Canonical SMILES: OC(=O)c1c(sc2c1CCCC2)n1cccc1
• InChI: InChI=1S/C13H13NO2S/c15-13(16)11-9-5-1-2-6-10(9)17-12(11)14-7-3-4-8-14/h3-4,7-8H,1-2,5-6H2,(H,15,16)
• InChIKey: PQZRKVPZZLXACN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• IUPAC Traditional name: 2-(pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• Synonyms: 2-Pyrrol-1-yl-4,5,6,7-tetrahydro-benzo[b]-thiophene-3-carboxylic acid; 2-(1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid; 2-(1H-pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid

Database IDs

• CAS Number: 26176-21-6
• MDL Number: MFCD00297443
• PubChem SID: 160993379
• PubChem CID: 913166

CALCULATED PROPERTIES

• Acid pKa: 3.4956605
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0482308
• LogD (pH = 7.4): -0.4296939
• Log P: 3.0478
• Molar Refractivity: 76.7526 cm^3
• Polarizability: 25.134691 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Partition Coefficient: 3.114
• Hydrophobicity(logP): 4.281

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%