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

• ChemBase ID: 271334
• Molecular Formular: C9H20N2O
• Molecular Mass: 172.2679
• Monoisotopic Mass: 172.15756327
• SMILES: N1(CC(O)C)C(CNCC1)CC
• Canonical SMILES: CCC1CNCCN1CC(O)C
• InChI: InChI=1S/C9H20N2O/c1-3-9-6-10-4-5-11(9)7-8(2)12/h8-10,12H,3-7H2,1-2H3
• InChIKey: VTDXGKKJBHENSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20501897
• PubChem SID: 164327244
• PubChem CID: 17954154

CALCULATED PROPERTIES

• Acid pKa: 15.286971
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2839468
• LogD (pH = 7.4): -2.0030406
• Log P: 0.31981155
• Molar Refractivity: 50.3974 cm^3
• Polarizability: 20.25109 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.048

Product Information

• Purity: 95%