5-tert-butyl-2-(piperazin-1-yl)-1,3-benzoxazole hydrochloride

• ChemBase ID: 33160
• Molecular Formular: C15H22ClN3O
• Molecular Mass: 295.80768
• Monoisotopic Mass: 295.14514002
• SMILES: c1(nc2c(o1)ccc(c2)C(C)(C)C)N1CCNCC1.Cl
• Canonical SMILES: CC(c1ccc2c(c1)nc(o2)N1CCNCC1)(C)C.Cl
• InChI: InChI=1S/C15H21N3O.ClH/c1-15(2,3)11-4-5-13-12(10-11)17-14(19-13)18-8-6-16-7-9-18;/h4-5,10,16H,6-9H2,1-3H3;1H
• InChIKey: YDURRBZMWUUCTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2-(piperazin-1-yl)-1,3-benzoxazole hydrochloride
• IUPAC Traditional name: 5-tert-butyl-2-(piperazin-1-yl)-1,3-benzoxazole hydrochloride
• Synonyms: 5-tert-Butyl-2-piperazin-1-yl-1,3-benzoxazole hydrochloride

Database IDs

• MDL Number: MFCD11696393
• PubChem SID: 160996467
• PubChem CID: 44118450

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24795608
• LogD (pH = 7.4): 1.884423
• Log P: 3.121287
• Molar Refractivity: 76.0463 cm^3
• Polarizability: 30.423641 Å^3
• Polar Surface Area: 41.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false