1-[4-(2-aminoethyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 61473
• Molecular Formular: C8H17N3O
• Molecular Mass: 171.24008
• Monoisotopic Mass: 171.13716218
• SMILES: N1(CCN(CC1)CCN)C(=O)C
• Canonical SMILES: NCCN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C8H17N3O/c1-8(12)11-6-4-10(3-2-9)5-7-11/h2-7,9H2,1H3
• InChIKey: IEXLKUJTTDIYQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-aminoethyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(2-aminoethyl)piperazin-1-yl]ethanone
• Synonyms: 2-(4-Acetylpiperazin-1-yl)ethanamine; [2-(4-acetylpiperazin-1-yl)ethyl]amine

Database IDs

• CAS Number: 148716-35-2
• MDL Number: MFCD08275715
• PubChem SID: 162027214
• PubChem CID: 16785703

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.641501
• LogD (pH = 7.4): -3.4761634
• Log P: -1.5328004
• Molar Refractivity: 48.2592 cm^3
• Polarizability: 18.999018 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.651
• Hydrophobicity(logP): -0.83

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%