1-[(6-chloropyridin-3-yl)methyl]piperazine

• ChemBase ID: 275868
• Molecular Formular: C10H14ClN3
• Molecular Mass: 211.69126
• Monoisotopic Mass: 211.08762514
• SMILES: n1c(Cl)ccc(CN2CCNCC2)c1
• Canonical SMILES: Clc1ccc(cn1)CN1CCNCC1
• InChI: InChI=1S/C10H14ClN3/c11-10-2-1-9(7-13-10)8-14-5-3-12-4-6-14/h1-2,7,12H,3-6,8H2
• InChIKey: KNJMXYXFQZPYLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-chloropyridin-3-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(6-chloropyridin-3-yl)methyl]piperazine
• Synonyms: 1-[(6-chloropyridin-3-yl)methyl]piperazine; 1-[(6-chloro-3-pyridinyl)methyl]piperazine

Database IDs

• CAS Number: 1135439-04-1
• MDL Number: MFCD11105784
• PubChem SID: 164331778
• PubChem CID: 18365465

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1336565
• LogD (pH = 7.4): -0.820223
• Log P: 0.98526365
• Molar Refractivity: 59.0653 cm^3
• Polarizability: 22.883572 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.175

Product Information

• Purity: 95%