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

• ChemBase ID: 246475
• Molecular Formular: C12H15Cl2N3
• Molecular Mass: 272.1736
• Monoisotopic Mass: 271.06430286
• SMILES: c12c([nH]cc2)nccc1C1=CCNCC1.Cl.Cl
• Canonical SMILES: N1CCC(=CC1)c1ccnc2c1cc[nH]2.Cl.Cl
• InChI: InChI=1S/C12H13N3.2ClH/c1-5-13-6-2-9(1)10-3-7-14-12-11(10)4-8-15-12;;/h1,3-4,7-8,13H,2,5-6H2,(H,14,15);2*1H
• InChIKey: DCSUUISMWULPFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1H-pyrrolo[2,3-b]pyridin-4-yl}-1,2,3,6-tetrahydropyridine dihydrochloride
• IUPAC Traditional name: 4-{1H-pyrrolo[2,3-b]pyridin-4-yl}-1,2,3,6-tetrahydropyridine dihydrochloride
• Synonyms: 4-{1H-pyrrolo[2,3-b]pyridin-4-yl}-1,2,3,6-tetrahydropyridine dihydrochloride

Database IDs

• PubChem SID: 164302385
• PubChem CID: 71758004

CALCULATED PROPERTIES

• Acid pKa: 15.250703
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.014555
• LogD (pH = 7.4): -0.90656155
• Log P: 1.2159237
• Molar Refractivity: 61.0572 cm^3
• Polarizability: 23.850842 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 1.272

Product Information

• Purity: 95%