1-cyclopentyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 248165
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: n1(c(C(=O)O)ccc1)C1CCCC1
• Canonical SMILES: OC(=O)c1cccn1C1CCCC1
• InChI: InChI=1S/C10H13NO2/c12-10(13)9-6-3-7-11(9)8-4-1-2-5-8/h3,6-8H,1-2,4-5H2,(H,12,13)
• InChIKey: RCPPLDGZLGPBIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 1-cyclopentylpyrrole-2-carboxylic acid
• Synonyms: 1-cyclopentyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD12181392
• PubChem SID: 164304075
• PubChem CID: 43477040

CALCULATED PROPERTIES

• Acid pKa: 3.5986953
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31247547
• LogD (pH = 7.4): -1.1344025
• Log P: 2.209092
• Molar Refractivity: 49.2604 cm^3
• Polarizability: 18.775978 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.598

Product Information

• Purity: 95%