4-[(2,5-dichlorophenyl)methylidene]piperidine hydrochloride

• ChemBase ID: 238904
• Molecular Formular: C12H14Cl3N
• Molecular Mass: 278.60526
• Monoisotopic Mass: 277.01918249
• SMILES: c1(C=C2CCNCC2)c(ccc(c1)Cl)Cl.Cl
• Canonical SMILES: Clc1ccc(cc1C=C1CCNCC1)Cl.Cl
• InChI: InChI=1S/C12H13Cl2N.ClH/c13-11-1-2-12(14)10(8-11)7-9-3-5-15-6-4-9;/h1-2,7-8,15H,3-6H2;1H
• InChIKey: OBMKBQJQULGECR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,5-dichlorophenyl)methylidene]piperidine hydrochloride
• IUPAC Traditional name: 4-[(2,5-dichlorophenyl)methylidene]piperidine hydrochloride
• Synonyms: 4-[(2,5-dichlorophenyl)methylidene]piperidine hydrochloride

Database IDs

• MDL Number: MFCD22378653
• PubChem SID: 164294814
• PubChem CID: 71756262

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.20844828
• LogD (pH = 7.4): 1.1253433
• Log P: 3.4080892
• Molar Refractivity: 66.5396 cm^3
• Polarizability: 25.733784 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 257°C
• Hydrophobicity(logP): 3.994

Product Information

• Purity: 95%