2-(2,5-dimethyl-1H-pyrrol-1-yl)pyridine

• ChemBase ID: 278838
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: n1(c(ccc1C)C)c1ncccc1
• Canonical SMILES: Cc1ccc(n1c1ccccn1)C
• InChI: InChI=1S/C11H12N2/c1-9-6-7-10(2)13(9)11-5-3-4-8-12-11/h3-8H,1-2H3
• InChIKey: IIIQRAJKCBNLIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethyl-1H-pyrrol-1-yl)pyridine
• IUPAC Traditional name: 2-(2,5-dimethylpyrrol-1-yl)pyridine
• Synonyms: 2-(2,5-dimethyl-1H-pyrrol-1-yl)pyridine

Database IDs

• MDL Number: MFCD01125280
• PubChem SID: 164334748
• PubChem CID: 5324088

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.957313
• LogD (pH = 7.4): 1.9772397
• Log P: 1.9775
• Molar Refractivity: 64.2664 cm^3
• Polarizability: 20.284533 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.078

Product Information

• Purity: 95%