3-(naphthalene-1-carbonyl)-1H-pyrrole

• ChemBase ID: 174973
• Molecular Formular: C15H11NO
• Molecular Mass: 221.25394
• Monoisotopic Mass: 221.08406398
• SMILES: c12cccc(c1cccc2)C(=O)c1c[nH]cc1
• Canonical SMILES: O=C(c1cccc2c1cccc2)c1c[nH]cc1
• InChI: InChI=1S/C15H11NO/c17-15(12-8-9-16-10-12)14-7-3-5-11-4-1-2-6-13(11)14/h1-10,16H
• InChIKey: SRFPXOWDJKQVJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalene-1-carbonyl)-1H-pyrrole
• IUPAC Traditional name: 3-(naphthalene-1-carbonyl)-1H-pyrrole
• Synonyms: 1-Naphthalenyl-1H-pyrrol-3-yl-methanone; 3-(1-Naphthoyl)pyrrole; Naphthalen-1-yl(1H-pyrrol-3-yl)methanone

Database IDs

• CAS Number: 162934-76-1
• PubChem SID: 164230883
• PubChem CID: 15832251

CALCULATED PROPERTIES

• Acid pKa: 14.687664
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5019598
• LogD (pH = 7.4): 3.5019598
• Log P: 3.5019598
• Molar Refractivity: 67.8425 cm^3
• Polarizability: 27.29862 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Foam

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - N368100

Used in the preparation of high affinity ligands for the cannabinoid CB1 and CB2 receptors.