3-(4-methylpiperazin-1-yl)propan-1-ol dihydrochloride

• ChemBase ID: 55520
• Molecular Formular: C8H20Cl2N2O
• Molecular Mass: 231.1632
• Monoisotopic Mass: 230.09526863
• SMILES: C1N(CCN(C1)CCCO)C.Cl.Cl
• Canonical SMILES: OCCCN1CCN(CC1)C.Cl.Cl
• InChI: InChI=1S/C8H18N2O.2ClH/c1-9-4-6-10(7-5-9)3-2-8-11;;/h11H,2-8H2,1H3;2*1H
• InChIKey: IIXZEUJZLXHPLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylpiperazin-1-yl)propan-1-ol dihydrochloride
• IUPAC Traditional name: 3-(4-methylpiperazin-1-yl)propan-1-ol dihydrochloride
• Synonyms: 3-(4-Methylpiperazin-1-yl)propan-1-ol dihydrochloride

Database IDs

• CAS Number: 5317-33-9
• MDL Number: MFCD11841273
• PubChem SID: 162060283
• PubChem CID: 11970694

CALCULATED PROPERTIES

• Acid pKa: 15.933372
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6200204
• LogD (pH = 7.4): -1.9136387
• Log P: -0.59285325
• Molar Refractivity: 47.1959 cm^3
• Polarizability: 18.407972 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%