3-(1,2,3,6-tetrahydropyridin-4-yl)pyridine dihydrochloride

• ChemBase ID: 245851
• Molecular Formular: C10H14Cl2N2
• Molecular Mass: 233.13756
• Monoisotopic Mass: 232.05340382
• SMILES: C1(=CCNCC1)c1cnccc1.Cl.Cl
• Canonical SMILES: N1CCC(=CC1)c1cccnc1.Cl.Cl
• InChI: InChI=1S/C10H12N2.2ClH/c1-2-10(8-12-5-1)9-3-6-11-7-4-9;;/h1-3,5,8,11H,4,6-7H2;2*1H
• InChIKey: LMRJUFVJPFEXLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2,3,6-tetrahydropyridin-4-yl)pyridine dihydrochloride
• IUPAC Traditional name: 3-(1,2,3,6-tetrahydropyridin-4-yl)pyridine dihydrochloride
• Synonyms: 3-(1,2,3,6-tetrahydropyridin-4-yl)pyridine dihydrochloride

Database IDs

• MDL Number: MFCD23144164
• PubChem SID: 164301761
• PubChem CID: 71757814

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4894698
• LogD (pH = 7.4): -1.357744
• Log P: 0.7496996
• Molar Refractivity: 50.0181 cm^3
• Polarizability: 19.294743 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.742

Product Information

• Purity: 95%