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

• ChemBase ID: 268436
• Molecular Formular: C14H19Cl2N3O
• Molecular Mass: 316.22616
• Monoisotopic Mass: 315.0905176
• SMILES: n1c(cc(o1)CN1CCNCC1)c1ccccc1.Cl.Cl
• Canonical SMILES: N1CCN(CC1)Cc1onc(c1)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C14H17N3O.2ClH/c1-2-4-12(5-3-1)14-10-13(18-16-14)11-17-8-6-15-7-9-17;;/h1-5,10,15H,6-9,11H2;2*1H
• InChIKey: KKABIYCUSWQOCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622118
• PubChem SID: 164324346
• PubChem CID: 47003320

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4428262
• LogD (pH = 7.4): -0.122101806
• Log P: 1.6963364
• Molar Refractivity: 71.4398 cm^3
• Polarizability: 28.822983 Å^3
• Polar Surface Area: 41.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.952

Product Information

• Purity: 95%