1-(2-methoxyphenyl)-3-methylpiperazine

• ChemBase ID: 44786
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N1(c2c(OC)cccc2)CC(NCC1)C
• Canonical SMILES: COc1ccccc1N1CCNC(C1)C
• InChI: InChI=1S/C12H18N2O/c1-10-9-14(8-7-13-10)11-5-3-4-6-12(11)15-2/h3-6,10,13H,7-9H2,1-2H3
• InChIKey: FYSAJDLQUVCBSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-3-methylpiperazine
• IUPAC Traditional name: 1-(2-methoxyphenyl)-3-methylpiperazine
• Synonyms: 1-(2-Methoxyphenyl)-3-methylpiperazine; 2-(3-Methylpiperazin-1-yl)anisole

Database IDs

• CAS Number: 52807-17-7
• MDL Number: MFCD06804057
• PubChem SID: 162049549
• PubChem CID: 20099351

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2207909
• LogD (pH = 7.4): 0.26996723
• Log P: 1.804265
• Molar Refractivity: 62.124 cm^3
• Polarizability: 23.99769 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%