2-methyl-6-(1H-pyrrol-1-ylmethyl)pyridine

• ChemBase ID: 237651
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: n1(cccc1)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)Cn1cccc1
• InChI: InChI=1S/C11H12N2/c1-10-5-4-6-11(12-10)9-13-7-2-3-8-13/h2-8H,9H2,1H3
• InChIKey: BZPXERHFIAKMSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(1H-pyrrol-1-ylmethyl)pyridine
• IUPAC Traditional name: 2-methyl-6-(pyrrol-1-ylmethyl)pyridine
• Synonyms: 2-methyl-6-(1H-pyrrol-1-ylmethyl)pyridine

Database IDs

• MDL Number: MFCD16704784
• PubChem SID: 164293561
• PubChem CID: 62307894

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5702294
• LogD (pH = 7.4): 1.9872384
• Log P: 1.9964488
• Molar Refractivity: 52.2385 cm^3
• Polarizability: 20.275606 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.734

Product Information

• Purity: 95%