4-(4-methylpiperazin-1-yl)butan-1-ol

• ChemBase ID: 74336
• Molecular Formular: C9H20N2O
• Molecular Mass: 172.2679
• Monoisotopic Mass: 172.15756327
• SMILES: N1(C)CCN(CCCCO)CC1
• Canonical SMILES: OCCCCN1CCN(CC1)C
• InChI: InChI=1S/C9H20N2O/c1-10-5-7-11(8-6-10)4-2-3-9-12/h12H,2-9H2,1H3
• InChIKey: GSFOUKVQYFLTRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperazin-1-yl)butan-1-ol
• IUPAC Traditional name: 4-(4-methylpiperazin-1-yl)butan-1-ol
• Synonyms: 1-(4-Hydroxybutyl)-4-methylpiperazine; 4-(4-methylpiperazin-1-yl)butan-1-ol

Database IDs

• CAS Number: 56323-03-6
• MDL Number: MFCD04117824
• PubChem SID: 162039255
• PubChem CID: 2759304

CALCULATED PROPERTIES

• Acid pKa: 15.972566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.131483
• LogD (pH = 7.4): -1.4378232
• Log P: -0.07549056
• Molar Refractivity: 51.8405 cm^3
• Polarizability: 20.25109 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant