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

• ChemBase ID: 238257
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: n1(cccc1)Cc1nc(OC)ccc1
• Canonical SMILES: COc1cccc(n1)Cn1cccc1
• InChI: InChI=1S/C11H12N2O/c1-14-11-6-4-5-10(12-11)9-13-7-2-3-8-13/h2-8H,9H2,1H3
• InChIKey: FQJLICWPZNPWND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19625989
• PubChem SID: 164294167
• PubChem CID: 63986931

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3007321
• LogD (pH = 7.4): 2.3018506
• Log P: 2.3018649
• Molar Refractivity: 54.4237 cm^3
• Polarizability: 21.01375 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.055

Product Information

• Purity: 95%