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

• ChemBase ID: 50303
• Molecular Formular: C9H15ClN2O
• Molecular Mass: 202.6812
• Monoisotopic Mass: 202.08729079
• SMILES: c1(onc(c1)C)C1CCCNC1.Cl
• Canonical SMILES: Cc1noc(c1)C1CCCNC1.Cl
• InChI: InChI=1S/C9H14N2O.ClH/c1-7-5-9(12-11-7)8-3-2-4-10-6-8;/h5,8,10H,2-4,6H2,1H3;1H
• InChIKey: DSFJXHGRULEKOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22041638
• PubChem SID: 162055066
• PubChem CID: 71299297

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.705717
• LogD (pH = 7.4): -1.5641204
• Log P: 0.45783043
• Molar Refractivity: 47.3682 cm^3
• Polarizability: 18.000555 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