1-(1,2-oxazol-3-ylmethyl)piperazine

• ChemBase ID: 277030
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: n1c(cco1)CN1CCNCC1
• Canonical SMILES: N1CCN(CC1)Cc1ccon1
• InChI: InChI=1S/C8H13N3O/c1-6-12-10-8(1)7-11-4-2-9-3-5-11/h1,6,9H,2-5,7H2
• InChIKey: VJMTXOUUYNPWLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2-oxazol-3-ylmethyl)piperazine
• IUPAC Traditional name: 1-(1,2-oxazol-3-ylmethyl)piperazine
• Synonyms: 1-(1,2-oxazol-3-ylmethyl)piperazine

Database IDs

• MDL Number: MFCD06738163
• PubChem SID: 164332940
• PubChem CID: 4914503

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2931404
• LogD (pH = 7.4): -1.9800243
• Log P: -0.17526849
• Molar Refractivity: 46.2759 cm^3
• Polarizability: 17.844757 Å^3
• Polar Surface Area: 41.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.146

Product Information

• Purity: 95%