5-chloro-2-(piperazin-1-yl)-1,3-benzoxazole dihydrochloride

• ChemBase ID: 33148
• Molecular Formular: C11H14Cl3N3O
• Molecular Mass: 310.60736
• Monoisotopic Mass: 309.02024512
• SMILES: c1(nc2c(o1)ccc(c2)Cl)N1CCNCC1.Cl.Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(o2)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C11H12ClN3O.2ClH/c12-8-1-2-10-9(7-8)14-11(16-10)15-5-3-13-4-6-15;;/h1-2,7,13H,3-6H2;2*1H
• InChIKey: CLBAFEMXTWDJBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(piperazin-1-yl)-1,3-benzoxazole dihydrochloride
• IUPAC Traditional name: 5-chloro-2-(piperazin-1-yl)-1,3-benzoxazole dihydrochloride
• Synonyms: 5-Chloro-2-piperazin-1-yl-1,3-benzoxazole dihydrochloride

Database IDs

• MDL Number: MFCD11696386
• PubChem SID: 160996455
• PubChem CID: 44120498

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6922145
• LogD (pH = 7.4): 0.94477874
• Log P: 2.1802757
• Molar Refractivity: 62.1852 cm^3
• Polarizability: 24.990936 Å^3
• Polar Surface Area: 41.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false