1-(4-chloro-6-methylpyridin-2-yl)piperazine

• ChemBase ID: 61859
• Molecular Formular: C10H14ClN3
• Molecular Mass: 211.69126
• Monoisotopic Mass: 211.08762514
• SMILES: c1(nc(cc(c1)Cl)C)N1CCNCC1
• Canonical SMILES: Clc1cc(C)nc(c1)N1CCNCC1
• InChI: InChI=1S/C10H14ClN3/c1-8-6-9(11)7-10(13-8)14-4-2-12-3-5-14/h6-7,12H,2-5H2,1H3
• InChIKey: QVZOHBHYRUUDBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-6-methylpyridin-2-yl)piperazine
• IUPAC Traditional name: 1-(4-chloro-6-methylpyridin-2-yl)piperazine
• Synonyms: 1-(4-Chloro-6-methylpyridin-2-yl)piperazine

Database IDs

• MDL Number: MFCD20921601
• PubChem SID: 162027598
• PubChem CID: 66545191

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3269508
• LogD (pH = 7.4): 0.26547766
• Log P: 1.6575613
• Molar Refractivity: 58.7949 cm^3
• Polarizability: 22.370392 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• 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%