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

• ChemBase ID: 248083
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1([nH]c2c(c1)CCC2)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]c2c(c1)CCC2
• InChI: InChI=1S/C8H9NO2/c10-8(11)7-4-5-2-1-3-6(5)9-7/h4,9H,1-3H2,(H,10,11)
• InChIKey: BSRVSYHHHOIGSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20645457
• PubChem SID: 164303993
• PubChem CID: 24860556

CALCULATED PROPERTIES

• Acid pKa: 3.6407835
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.45350584
• LogD (pH = 7.4): -1.9258758
• Log P: 1.4024931
• Molar Refractivity: 40.8632 cm^3
• Polarizability: 15.037148 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.76

Product Information

• Purity: 95%