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

• ChemBase ID: 74338
• Molecular Formular: C8H18N2O
• Molecular Mass: 158.24132
• Monoisotopic Mass: 158.14191321
• SMILES: N1(CCCO)CCN(CC1)C
• Canonical SMILES: OCCCN1CCN(CC1)C
• InChI: InChI=1S/C8H18N2O/c1-9-4-6-10(7-5-9)3-2-8-11/h11H,2-8H2,1H3
• InChIKey: JKRSQNBRNIYETC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5317-33-9
• MDL Number: MFCD00009781
• PubChem SID: 162039257
• PubChem CID: 79208

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

Product Information

• Purity: 95+%; 98%