2-methyl-2-(piperazin-1-yl)propan-1-ol dihydrochloride

• ChemBase ID: 275165
• Molecular Formular: C8H20Cl2N2O
• Molecular Mass: 231.1632
• Monoisotopic Mass: 230.09526863
• SMILES: N1(C(CO)(C)C)CCNCC1.Cl.Cl
• Canonical SMILES: OCC(N1CCNCC1)(C)C.Cl.Cl
• InChI: InChI=1S/C8H18N2O.2ClH/c1-8(2,7-11)10-5-3-9-4-6-10;;/h9,11H,3-7H2,1-2H3;2*1H
• InChIKey: APPDNESLCCLETD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(piperazin-1-yl)propan-1-ol dihydrochloride
• IUPAC Traditional name: 2-methyl-2-(piperazin-1-yl)propan-1-ol dihydrochloride
• Synonyms: 2-methyl-2-(piperazin-1-yl)propan-1-ol dihydrochloride

Database IDs

• MDL Number: MFCD18917291
• PubChem SID: 164331075
• PubChem CID: 54593548

CALCULATED PROPERTIES

• Acid pKa: 14.787556
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8248425
• LogD (pH = 7.4): -2.4992568
• Log P: -0.3387092
• Molar Refractivity: 46.0928 cm^3
• Polarizability: 18.407972 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.105

Product Information

• Purity: 95%