1-cyclohexyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 14654
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: n1(C2CCCCC2)c(c(cc1C)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc(n(c1C)C1CCCCC1)C
• InChI: InChI=1S/C13H19NO2/c1-9-8-12(13(15)16)10(2)14(9)11-6-4-3-5-7-11/h8,11H,3-7H2,1-2H3,(H,15,16)
• InChIKey: AAVGWKKJNWJABL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylic acid
• Synonyms: 1-Cyclohexyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

Database IDs

• CAS Number: 797798-85-7
• MDL Number: MFCD03668330
• PubChem SID: 160977961
• PubChem CID: 949786

CALCULATED PROPERTIES

• Acid pKa: 3.3908145
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0364271
• LogD (pH = 7.4): -0.272437
• Log P: 3.132782
• Molar Refractivity: 64.2833 cm^3
• Polarizability: 24.135014 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 3.855

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%