4-(1H-pyrrol-1-yl)cyclohexane-1-carboxylic acid

• ChemBase ID: 266791
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: n1(C2CCC(C(=O)O)CC2)cccc1
• Canonical SMILES: OC(=O)C1CCC(CC1)n1cccc1
• InChI: InChI=1S/C11H15NO2/c13-11(14)9-3-5-10(6-4-9)12-7-1-2-8-12/h1-2,7-10H,3-6H2,(H,13,14)
• InChIKey: HYPDLRNSCDDDIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrrol-1-yl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-(pyrrol-1-yl)cyclohexane-1-carboxylic acid
• Synonyms: 4-(1H-pyrrol-1-yl)cyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12157017
• PubChem SID: 164322701
• PubChem CID: 47002828

CALCULATED PROPERTIES

• Acid pKa: 4.784147
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5072217
• LogD (pH = 7.4): -0.26808718
• Log P: 2.298821
• Molar Refractivity: 52.9676 cm^3
• Polarizability: 20.633686 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 1.728

Product Information

• Purity: 95%