1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine

• ChemBase ID: 249565
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: n1c(cc(o1)C)CN1CCNCC1
• Canonical SMILES: Cc1onc(c1)CN1CCNCC1
• InChI: InChI=1S/C9H15N3O/c1-8-6-9(11-13-8)7-12-4-2-10-3-5-12/h6,10H,2-5,7H2,1H3
• InChIKey: PHLMNRYXLHHLJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine
• Synonyms: 1-[(5-methylisoxazol-3-yl)methyl]piperazine

Database IDs

• MDL Number: MFCD06655908
• PubChem SID: 164305475
• PubChem CID: 4962490

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0937357
• LogD (pH = 7.4): -1.7805609
• Log P: 0.024292838
• Molar Refractivity: 51.4256 cm^3
• Polarizability: 19.606222 Å^3
• Polar Surface Area: 41.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 0.123

Product Information

• Purity: 95%