6-chloro-2-(piperazin-1-yl)-1,3-benzoxazole

• ChemBase ID: 33128
• Molecular Formular: C11H12ClN3O
• Molecular Mass: 237.68548
• Monoisotopic Mass: 237.0668897
• SMILES: c1(nc2c(o1)cc(cc2)Cl)N1CCNCC1
• Canonical SMILES: Clc1ccc2c(c1)oc(n2)N1CCNCC1
• InChI: InChI=1S/C11H12ClN3O/c12-8-1-2-9-10(7-8)16-11(14-9)15-5-3-13-4-6-15/h1-2,7,13H,3-6H2
• InChIKey: ODZNQUZKQXEWIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(piperazin-1-yl)-1,3-benzoxazole
• IUPAC Traditional name: 6-chloro-2-(piperazin-1-yl)-1,3-benzoxazole
• Synonyms: 6-Chloro-2-piperazin-1-yl-1,3-benzoxazole

Database IDs

• CAS Number: 914299-71-1
• MDL Number: MFCD09701639
• PubChem SID: 160996435
• PubChem CID: 25219078

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6922253
• LogD (pH = 7.4): 0.944762
• Log P: 2.1802757
• Molar Refractivity: 62.1852 cm^3
• Polarizability: 24.99153 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