2-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethan-1-amine

• ChemBase ID: 117731
• Molecular Formular: C11H18N4O2
• Molecular Mass: 238.28622
• Monoisotopic Mass: 238.14297584
• SMILES: c1(noc(c1)C)C(=O)N1CCN(CC1)CCN
• Canonical SMILES: NCCN1CCN(CC1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C11H18N4O2/c1-9-8-10(13-17-9)11(16)15-6-4-14(3-2-12)5-7-15/h8H,2-7,12H2,1H3
• InChIKey: DZACJZVZUDQEIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethanamine
• Synonyms: (2-{4-[(5-methylisoxazol-3-yl)carbonyl]piperazin-1-yl}ethyl)amine

Database IDs

• MDL Number: MFCD16653285
• PubChem SID: 162102762
• PubChem CID: 45496691

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7376802
• LogD (pH = 7.4): -2.6686485
• Log P: -0.7286689
• Molar Refractivity: 65.1494 cm^3
• Polarizability: 24.333061 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.222

Product Information

• Purity: 95+%