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

• ChemBase ID: 247314
• Molecular Formular: C12H15Cl2N3
• Molecular Mass: 272.1736
• Monoisotopic Mass: 271.06430286
• SMILES: c1([nH]c2c(c1)cccn2)C1=CCNCC1.Cl.Cl
• Canonical SMILES: N1CCC(=CC1)c1cc2c([nH]1)nccc2.Cl.Cl
• InChI: InChI=1S/C12H13N3.2ClH/c1-2-10-8-11(15-12(10)14-5-1)9-3-6-13-7-4-9;;/h1-3,5,8,13H,4,6-7H2,(H,14,15);2*1H
• InChIKey: UIWBSWLPBWBZBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164303224
• PubChem CID: 71758194

CALCULATED PROPERTIES

• Acid pKa: 14.57525
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0752149
• LogD (pH = 7.4): -1.0931735
• Log P: 1.1359248
• Molar Refractivity: 60.9347 cm^3
• Polarizability: 23.84973 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.272

Product Information

• Purity: 95%