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

• ChemBase ID: 236337
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: n1(Cc2ncccc2C)cccc1
• Canonical SMILES: Cc1cccnc1Cn1cccc1
• InChI: InChI=1S/C11H12N2/c1-10-5-4-6-12-11(10)9-13-7-2-3-8-13/h2-8H,9H2,1H3
• InChIKey: LSAIFDLMAUICBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(1H-pyrrol-1-ylmethyl)pyridine
• IUPAC Traditional name: 3-methyl-2-(pyrrol-1-ylmethyl)pyridine
• Synonyms: 3-methyl-2-(1H-pyrrol-1-ylmethyl)pyridine

Database IDs

• MDL Number: MFCD18327342
• PubChem SID: 164292247
• PubChem CID: 63306746

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0949845
• LogD (pH = 7.4): 2.373322
• Log P: 2.3785
• Molar Refractivity: 52.6882 cm^3
• Polarizability: 20.275436 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.684

Product Information

• Purity: 95%