methyl 4-cyclohexanecarbonyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 39810
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: c1(cc([nH]c1)C(=O)OC)C(=O)C1CCCCC1
• Canonical SMILES: COC(=O)c1[nH]cc(c1)C(=O)C1CCCCC1
• InChI: InChI=1S/C13H17NO3/c1-17-13(16)11-7-10(8-14-11)12(15)9-5-3-2-4-6-9/h7-9,14H,2-6H2,1H3
• InChIKey: PFCVMRKPTWIDNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-cyclohexanecarbonyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 4-cyclohexanecarbonyl-1H-pyrrole-2-carboxylate
• Synonyms: Methyl 4-(cyclohexylcarbonyl)-1H-pyrrole-2-carboxylate

Database IDs

• MDL Number: MFCD02571975
• PubChem SID: 161003117
• PubChem CID: 1482719

CALCULATED PROPERTIES

• Acid pKa: 9.454444
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6477113
• LogD (pH = 7.4): 2.644086
• Log P: 2.6477578
• Molar Refractivity: 64.3246 cm^3
• Polarizability: 24.696732 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170 °C; 168-170°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%