1-benzyl-1H,4H,5H,6H-cyclopenta[b]pyrrole-2-carboxylic acid

• ChemBase ID: 61567
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: n1(c(cc2c1CCC2)C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)c1cc2c(n1Cc1ccccc1)CCC2
• InChI: InChI=1S/C15H15NO2/c17-15(18)14-9-12-7-4-8-13(12)16(14)10-11-5-2-1-3-6-11/h1-3,5-6,9H,4,7-8,10H2,(H,17,18)
• InChIKey: OTBPAULHOBIMNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H,4H,5H,6H-cyclopenta[b]pyrrole-2-carboxylic acid
• IUPAC Traditional name: 1-benzyl-4H,5H,6H-cyclopenta[b]pyrrole-2-carboxylic acid
• Synonyms: 1-Benzyl-1H,4H,5H,6H-cyclopenta[b]pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD19686124
• PubChem SID: 162027308
• PubChem CID: 10060244

CALCULATED PROPERTIES

• Acid pKa: 3.4235375
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2855928
• LogD (pH = 7.4): -0.046202596
• Log P: 3.3506424
• Molar Refractivity: 70.3725 cm^3
• Polarizability: 26.356878 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 164 °C; 163-164°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%