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

• ChemBase ID: 124330
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: c1(c[nH]c2c1cccn2)C1=CCNCC1
• Canonical SMILES: N1CCC(=CC1)c1c[nH]c2c1cccn2
• InChI: InChI=1S/C12H13N3/c1-2-10-11(8-15-12(10)14-5-1)9-3-6-13-7-4-9/h1-3,5,8,13H,4,6-7H2,(H,14,15)
• InChIKey: OQDGBIQQFFTLKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 281658-42-2
• MDL Number: MFCD08729210
• PubChem SID: 162218683
• PubChem CID: 14822063

CALCULATED PROPERTIES

• Acid pKa: 15.447558
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.979572
• LogD (pH = 7.4): -0.90335935
• Log P: 1.2159237
• Molar Refractivity: 61.0572 cm^3
• Polarizability: 23.851046 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 1.272

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds