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

• ChemBase ID: 271332
• Molecular Formular: C8H18N2O
• Molecular Mass: 158.24132
• Monoisotopic Mass: 158.14191321
• SMILES: N1(CC(O)C)C(CNCC1)C
• Canonical SMILES: CC(CN1CCNCC1C)O
• InChI: InChI=1S/C8H18N2O/c1-7-5-9-3-4-10(7)6-8(2)11/h7-9,11H,3-6H2,1-2H3
• InChIKey: VETIDONBPBWNCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16842575
• PubChem SID: 164327242
• PubChem CID: 14598034

CALCULATED PROPERTIES

• Acid pKa: 15.286977
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.694366
• LogD (pH = 7.4): -2.3923345
• Log P: -0.20271085
• Molar Refractivity: 45.8734 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): 0.015

Product Information

• Purity: 95%