1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine hydrochloride

• ChemBase ID: 254994
• Molecular Formular: C9H16ClN3O
• Molecular Mass: 217.69584
• Monoisotopic Mass: 217.09818983
• SMILES: n1c(cc(o1)C)CN1CCNCC1.Cl
• Canonical SMILES: Cc1onc(c1)CN1CCNCC1.Cl
• InChI: InChI=1S/C9H15N3O.ClH/c1-8-6-9(11-13-8)7-12-4-2-10-3-5-12;/h6,10H,2-5,7H2,1H3;1H
• InChIKey: PWIOGFLREIMRFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971373
• PubChem SID: 164310904
• PubChem CID: 43810522

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0937357
• LogD (pH = 7.4): -1.7805609
• Log P: 0.024292838
• Molar Refractivity: 51.4256 cm^3
• Polarizability: 19.606222 Å^3
• Polar Surface Area: 41.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.123

Product Information

• Purity: 95%