4-(2-aminoethyl)piperazin-2-one

• ChemBase ID: 248955
• Molecular Formular: C6H13N3O
• Molecular Mass: 143.18692
• Monoisotopic Mass: 143.10586205
• SMILES: C1(=O)NCCN(C1)CCN
• Canonical SMILES: NCCN1CCNC(=O)C1
• InChI: InChI=1S/C6H13N3O/c7-1-3-9-4-2-8-6(10)5-9/h1-5,7H2,(H,8,10)
• InChIKey: KMMBJDNXKWZSLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethyl)piperazin-2-one
• IUPAC Traditional name: 4-(2-aminoethyl)piperazin-2-one
• Synonyms: 4-(2-aminoethyl)piperazin-2-one

Database IDs

• MDL Number: MFCD06740255
• PubChem SID: 164304865
• PubChem CID: 7175991

CALCULATED PROPERTIES

• Acid pKa: 14.611751
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.847081
• LogD (pH = 7.4): -3.5461843
• Log P: -1.8836225
• Molar Refractivity: 38.7724 cm^3
• Polarizability: 15.323374 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.648

Product Information

• Purity: 95%