3-methyl-1-phenylpiperazine dihydrochloride

• ChemBase ID: 15852
• Molecular Formular: C11H18Cl2N2
• Molecular Mass: 249.18002
• Monoisotopic Mass: 248.08470395
• SMILES: N1C(CN(CC1)c1ccccc1)C.Cl.Cl
• Canonical SMILES: CC1NCCN(C1)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C11H16N2.2ClH/c1-10-9-13(8-7-12-10)11-5-3-2-4-6-11;;/h2-6,10,12H,7-9H2,1H3;2*1H
• InChIKey: WGCGAXNLMBPXJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-phenylpiperazine dihydrochloride
• IUPAC Traditional name: 3-methyl-1-phenylpiperazine dihydrochloride
• Synonyms: 3-Methyl-1-phenylpiperazine dihydrochloride

Database IDs

• MDL Number: MFCD06801078
• PubChem SID: 160979159
• PubChem CID: 45075095

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.079709
• LogD (pH = 7.4): 0.38618195
• Log P: 1.9619364
• Molar Refractivity: 55.6608 cm^3
• Polarizability: 21.505178 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.103

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%