1-(cyclohexylmethyl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 280330
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: n1(c(C(=O)O)ccc1)CC1CCCCC1
• Canonical SMILES: OC(=O)c1cccn1CC1CCCCC1
• InChI: InChI=1S/C12H17NO2/c14-12(15)11-7-4-8-13(11)9-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2,(H,14,15)
• InChIKey: GTAHLJYDSVYCNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 1-(cyclohexylmethyl)pyrrole-2-carboxylic acid
• Synonyms: 1-(cyclohexylmethyl)-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD08704780
• PubChem SID: 180665861
• PubChem CID: 25324085

CALCULATED PROPERTIES

• Acid pKa: 3.4007673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.88183314
• LogD (pH = 7.4): -0.4340483
• Log P: 2.9686732
• Molar Refractivity: 58.5922 cm^3
• Polarizability: 22.450245 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.776

Product Information

• Purity: 95%