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

• ChemBase ID: 144304
• Molecular Formular: C12H22Cl2N2O2
• Molecular Mass: 297.22128
• Monoisotopic Mass: 296.10583331
• SMILES: CC1CN(CCN1)c1ccccc1OC.O.Cl.Cl
• Canonical SMILES: COc1ccccc1N1CCNC(C1)C.O.Cl.Cl
• InChI: InChI=1S/C12H18N2O.2ClH.H2O/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;2*1H;1H2
• InChIKey: RCKKXHBDTCQOJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13193801
• PubChem SID: 162238519
• PubChem CID: 53398928

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

Product Information

• Empirical Formula (Hill Notation): C12H22Cl2N2O2

DETAILS

Sigma Aldrich - CBR00982

Analysis Note
may contain up to 2 eq water
Other Notes
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Legal Information
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