1-(3-methoxyphenyl)-2-methylpiperazine dihydrochloride

• ChemBase ID: 241701
• Molecular Formular: C12H20Cl2N2O
• Molecular Mass: 279.206
• Monoisotopic Mass: 278.09526863
• SMILES: N1(c2cc(OC)ccc2)C(CNCC1)C.Cl.Cl
• Canonical SMILES: COc1cccc(c1)N1CCNCC1C.Cl.Cl
• InChI: InChI=1S/C12H18N2O.2ClH/c1-10-9-13-6-7-14(10)11-4-3-5-12(8-11)15-2;;/h3-5,8,10,13H,6-7,9H2,1-2H3;2*1H
• InChIKey: NHZIRKKSGFFMCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-2-methylpiperazine dihydrochloride
• IUPAC Traditional name: 1-(3-methoxyphenyl)-2-methylpiperazine dihydrochloride
• Synonyms: 1-(3-methoxyphenyl)-2-methylpiperazine dihydrochloride

Database IDs

• MDL Number: MFCD22565898
• PubChem SID: 164297611
• PubChem CID: 71756842

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2466949
• LogD (pH = 7.4): 0.20402716
• Log P: 1.804265
• Molar Refractivity: 62.124 cm^3
• Polarizability: 23.996552 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 2.126

Product Information

• Purity: 95%