1-cyclopropyl-2-(piperazin-1-yl)ethan-1-ol

• ChemBase ID: 274933
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: C1(CC1)C(CN1CCNCC1)O
• Canonical SMILES: OC(C1CC1)CN1CCNCC1
• InChI: InChI=1S/C9H18N2O/c12-9(8-1-2-8)7-11-5-3-10-4-6-11/h8-10,12H,1-7H2
• InChIKey: BKXMLTKMQVGJFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-2-(piperazin-1-yl)ethan-1-ol
• IUPAC Traditional name: 1-cyclopropyl-2-(piperazin-1-yl)ethanol
• Synonyms: 1-cyclopropyl-2-(piperazin-1-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD05228422
• PubChem SID: 164330843
• PubChem CID: 5109435

CALCULATED PROPERTIES

• Acid pKa: 14.579878
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5985048
• LogD (pH = 7.4): -2.2472348
• Log P: -0.19551656
• Molar Refractivity: 48.648 cm^3
• Polarizability: 19.520456 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): -0.06

Product Information

• Purity: 95%