1-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase ID: 238595
• Molecular Formular: C8H18N2O
• Molecular Mass: 158.24132
• Monoisotopic Mass: 158.14191321
• SMILES: N1(CC(O)C)CCN(CC1)C
• Canonical SMILES: CC(CN1CCN(CC1)C)O
• InChI: InChI=1S/C8H18N2O/c1-8(11)7-10-5-3-9(2)4-6-10/h8,11H,3-7H2,1-2H3
• InChIKey: PCAFNJDUSMKKHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-(4-methylpiperazin-1-yl)propan-2-ol
• Synonyms: 1-(4-methylpiperazin-1-yl)propan-2-ol

Database IDs

• MDL Number: MFCD11500335
• PubChem SID: 164294505
• PubChem CID: 12654592

CALCULATED PROPERTIES

• Acid pKa: 15.287506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2259376
• LogD (pH = 7.4): -1.5056691
• Log P: -0.23623794
• Molar Refractivity: 46.7493 cm^3
• Polarizability: 18.407972 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.028

Product Information

• Purity: 95%