4-[(5-methyl-1,2-oxazol-3-yl)methylidene]piperidine hydrochloride

• ChemBase ID: 239361
• Molecular Formular: C10H15ClN2O
• Molecular Mass: 214.6919
• Monoisotopic Mass: 214.08729079
• SMILES: n1c(cc(o1)C)C=C1CCNCC1.Cl
• Canonical SMILES: Cc1onc(c1)C=C1CCNCC1.Cl
• InChI: InChI=1S/C10H14N2O.ClH/c1-8-6-10(12-13-8)7-9-2-4-11-5-3-9;/h6-7,11H,2-5H2,1H3;1H
• InChIKey: BPBUZIOWNJKOEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-methyl-1,2-oxazol-3-yl)methylidene]piperidine hydrochloride
• IUPAC Traditional name: 4-[(5-methyl-1,2-oxazol-3-yl)methylidene]piperidine hydrochloride
• Synonyms: 4-[(5-methyl-1,2-oxazol-3-yl)methylidene]piperidine hydrochloride

Database IDs

• MDL Number: MFCD22378728
• PubChem SID: 164295271
• PubChem CID: 71756396

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.201876
• LogD (pH = 7.4): -1.2849112
• Log P: 0.99776775
• Molar Refractivity: 53.0746 cm^3
• Polarizability: 19.750683 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.816

Product Information

• Purity: 95%