1-methyl-4-{1H-pyrrolo[2,3-b]pyridin-3-yl}-1,2,3,6-tetrahydropyridine

• ChemBase ID: 288215
• Molecular Formular: C13H15N3
• Molecular Mass: 213.2783
• Monoisotopic Mass: 213.1265975
• SMILES: CN1CC=C(c2c[nH]c3ncccc23)CC1
• Canonical SMILES: CN1CCC(=CC1)c1c[nH]c2c1cccn2
• InChI: InChI=1S/C13H15N3/c1-16-7-4-10(5-8-16)12-9-15-13-11(12)3-2-6-14-13/h2-4,6,9H,5,7-8H2,1H3,(H,14,15)
• InChIKey: QPFARDFRKAIVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{1H-pyrrolo[2,3-b]pyridin-3-yl}-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 1-methyl-4-{1H-pyrrolo[2,3-b]pyridin-3-yl}-3,6-dihydro-2H-pyridine
• Synonyms: 3-(1-Methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 325975-67-5
• MDL Number: MFCD11840344
• PubChem SID: 180673746
• PubChem CID: 12096278

CALCULATED PROPERTIES

• Acid pKa: 15.446835
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3417643
• LogD (pH = 7.4): 0.40831244
• Log P: 1.5989716
• Molar Refractivity: 66.3519 cm^3
• Polarizability: 25.697803 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%