1-[(6-chloropyridin-3-yl)methyl]-4-(2,6-dimethylphenyl)piperazine

• ChemBase ID: 40900
• Molecular Formular: C18H22ClN3
• Molecular Mass: 315.84038
• Monoisotopic Mass: 315.1502254
• SMILES: N1(c2c(cccc2C)C)CCN(Cc2cnc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cn1)CN1CCN(CC1)c1c(C)cccc1C
• InChI: InChI=1S/C18H22ClN3/c1-14-4-3-5-15(2)18(14)22-10-8-21(9-11-22)13-16-6-7-17(19)20-12-16/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: VNJFRVCGHPNPOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-chloropyridin-3-yl)methyl]-4-(2,6-dimethylphenyl)piperazine
• IUPAC Traditional name: 1-[(6-chloropyridin-3-yl)methyl]-4-(2,6-dimethylphenyl)piperazine
• Synonyms: 1-[(6-Chloro-3-pyridinyl)methyl]-4-(2,6-dimethylphenyl)piperazine

Database IDs

• MDL Number: MFCD04125008
• PubChem SID: 162045663
• PubChem CID: 1473080

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1122332
• LogD (pH = 7.4): 4.215821
• Log P: 4.2862744
• Molar Refractivity: 94.9409 cm^3
• Polarizability: 35.626514 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102 °C; 100-102°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%