2,2-dimethyl-1-(piperazin-1-yl)propan-1-one

• ChemBase ID: 74319
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: N1(C(=O)C(C)(C)C)CCNCC1
• Canonical SMILES: O=C(C(C)(C)C)N1CCNCC1
• InChI: InChI=1S/C9H18N2O/c1-9(2,3)8(12)11-6-4-10-5-7-11/h10H,4-7H2,1-3H3
• InChIKey: FPXOBQQMHSMJMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1-(piperazin-1-yl)propan-1-one
• IUPAC Traditional name: 2,2-dimethyl-1-(piperazin-1-yl)propan-1-one
• Synonyms: 1-Pivaloylpiperazine; 2,2-Dimethyl-1-(piperazin-1-yl)propan-1-one; 1-(2,2-Dimethylpropanoyl)piperazine

Database IDs

• CAS Number: 155295-47-9
• MDL Number: MFCD04973343
• PubChem SID: 162039238
• PubChem CID: 2761408

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.119851515
• Log P: 0.6806719
• Molar Refractivity: 48.7171 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5941975

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 0.41

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%