4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperidin-4-ol hydrochloride

• ChemBase ID: 31973
• Molecular Formular: C11H19ClN2O2
• Molecular Mass: 246.73376
• Monoisotopic Mass: 246.11350554
• SMILES: n1oc(cc1C)CCC1(CCNCC1)O.Cl
• Canonical SMILES: Cc1noc(c1)CCC1(O)CCNCC1.Cl
• InChI: InChI=1S/C11H18N2O2.ClH/c1-9-8-10(15-13-9)2-3-11(14)4-6-12-7-5-11;/h8,12,14H,2-7H2,1H3;1H
• InChIKey: FRDVWIWKJLPWPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperidin-4-ol hydrochloride
• IUPAC Traditional name: 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperidin-4-ol hydrochloride
• Synonyms: 4-[2-(3-Methyl-isoxazol-5-yl)-ethyl]-piperidin-4-ol hydrochloride

Database IDs

• MDL Number: MFCD11506642
• PubChem SID: 160995280
• PubChem CID: 46736565

CALCULATED PROPERTIES

• Acid pKa: 14.685982
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4312053
• LogD (pH = 7.4): -2.4989257
• Log P: -0.23333794
• Molar Refractivity: 58.3409 cm^3
• Polarizability: 22.316425 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false