4-cyclohexanecarbonyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 39817
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: c1(cc([nH]c1)C(=O)O)C(=O)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]c(c1)C(=O)O)C1CCCCC1
• InChI: InChI=1S/C12H15NO3/c14-11(8-4-2-1-3-5-8)9-6-10(12(15)16)13-7-9/h6-8,13H,1-5H2,(H,15,16)
• InChIKey: VNNJHOPOSWRBEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclohexanecarbonyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-cyclohexanecarbonyl-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-(Cyclohexylcarbonyl)-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD02571980
• PubChem SID: 161003124
• PubChem CID: 1482736

CALCULATED PROPERTIES

• Acid pKa: 3.5946565
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.40135333
• LogD (pH = 7.4): -1.0429884
• Log P: 2.3018637
• Molar Refractivity: 59.5555 cm^3
• Polarizability: 22.616186 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222 °C; 220-222°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%