1-[(6-chloropyridin-3-yl)methyl]-4-phenylpiperazine

• ChemBase ID: 40334
• Molecular Formular: C16H18ClN3
• Molecular Mass: 287.78722
• Monoisotopic Mass: 287.11892527
• SMILES: N1(CCN(Cc2cnc(Cl)cc2)CC1)c1ccccc1
• Canonical SMILES: Clc1ccc(cn1)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C16H18ClN3/c17-16-7-6-14(12-18-16)13-19-8-10-20(11-9-19)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2
• InChIKey: PTUJECVYMIOYMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 860787-10-6
• MDL Number: MFCD04124602
• PubChem SID: 162045097
• PubChem CID: 1473522

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0575151
• LogD (pH = 7.4): 3.1843607
• Log P: 3.2594318
• Molar Refractivity: 84.8585 cm^3
• Polarizability: 32.095554 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 136 °C; 133-136°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%