1-benzyl-4-(6-chloropyridin-2-yl)piperazine

• ChemBase ID: 48686
• Molecular Formular: C16H18ClN3
• Molecular Mass: 287.78722
• Monoisotopic Mass: 287.11892527
• SMILES: n1c(N2CCN(Cc3ccccc3)CC2)cccc1Cl
• Canonical SMILES: Clc1cccc(n1)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C16H18ClN3/c17-15-7-4-8-16(18-15)20-11-9-19(10-12-20)13-14-5-2-1-3-6-14/h1-8H,9-13H2
• InChIKey: DTLVTCSIZOCIED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(6-chloropyridin-2-yl)piperazine
• IUPAC Traditional name: 1-benzyl-4-(6-chloropyridin-2-yl)piperazine
• Synonyms: 1-benzyl-4-(6-chloropyridin-2-yl)piperazine; 1-Benzyl-4-(6-chloro-2-pyridinyl)piperazine

Database IDs

• MDL Number: MFCD13561958
• PubChem SID: 162053449
• PubChem CID: 53408270

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6061926
• LogD (pH = 7.4): 3.3298264
• Log P: 3.8538892
• Molar Refractivity: 85.172 cm^3
• Polarizability: 32.096554 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: LMS °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%