4,5-dichloro-1,2,3,6-tetrahydropyridine

• ChemBase ID: 247304
• Molecular Formular: C5H7Cl2N
• Molecular Mass: 152.02178
• Monoisotopic Mass: 150.99555459
• SMILES: C1(=C(Cl)CCNC1)Cl
• Canonical SMILES: ClC1=C(Cl)CCNC1
• InChI: InChI=1S/C5H7Cl2N/c6-4-1-2-8-3-5(4)7/h8H,1-3H2
• InChIKey: MAHOVBPJXQWRSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 3,4-dichloro-1,2,5,6-tetrahydropyridine
• Synonyms: 4,5-dichloro-1,2,3,6-tetrahydropyridine

Database IDs

• PubChem SID: 164303214
• PubChem CID: 71758191

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.7037452
• LogD (pH = 7.4): 0.027019788
• Log P: 0.6962982
• Molar Refractivity: 37.3408 cm^3
• Polarizability: 14.212252 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.897

Product Information

• Purity: 95%