4-(3-methyl-1,2-oxazol-5-yl)piperidine

• ChemBase ID: 50304
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: c1(onc(c1)C)C1CCNCC1
• Canonical SMILES: Cc1noc(c1)C1CCNCC1
• InChI: InChI=1S/C9H14N2O/c1-7-6-9(12-11-7)8-2-4-10-5-3-8/h6,8,10H,2-5H2,1H3
• InChIKey: AXVBDMPVKKHKEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-1,2-oxazol-5-yl)piperidine
• IUPAC Traditional name: 4-(3-methyl-1,2-oxazol-5-yl)piperidine
• Synonyms: 4-(3-Methyl-5-isoxazolyl)piperidine

Database IDs

• MDL Number: MFCD13562917
• PubChem SID: 162055067
• PubChem CID: 53409893

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7924073
• LogD (pH = 7.4): -1.9610277
• Log P: 0.41627368
• Molar Refractivity: 47.467 cm^3
• Polarizability: 18.00088 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false