5-methyl-2-(piperazin-1-yl)-1,3-benzoxazole

• ChemBase ID: 271325
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: c1(nc2c(o1)ccc(c2)C)N1CCNCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)N1CCNCC1
• InChI: InChI=1S/C12H15N3O/c1-9-2-3-11-10(8-9)14-12(16-11)15-6-4-13-5-7-15/h2-3,8,13H,4-7H2,1H3
• InChIKey: LMWRWGVXGSCKRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11053076
• PubChem SID: 164327235
• PubChem CID: 22558206

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.78394294
• LogD (pH = 7.4): 0.8523588
• Log P: 2.0896523
• Molar Refractivity: 62.4216 cm^3
• Polarizability: 24.8903 Å^3
• Polar Surface Area: 41.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.905

Product Information

• Purity: 95%