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

• ChemBase ID: 33168
• Molecular Formular: C11H12ClN3O
• Molecular Mass: 237.68548
• Monoisotopic Mass: 237.0668897
• SMILES: c1(nc2c(o1)c(Cl)ccc2)N1CCNCC1
• Canonical SMILES: Clc1cccc2c1oc(n2)N1CCNCC1
• InChI: InChI=1S/C11H12ClN3O/c12-8-2-1-3-9-10(8)16-11(14-9)15-6-4-13-5-7-15/h1-3,13H,4-7H2
• InChIKey: TWCCPNKMEBWDPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-(piperazin-1-yl)-1,3-benzoxazole
• IUPAC Traditional name: 7-chloro-2-(piperazin-1-yl)-1,3-benzoxazole
• Synonyms: 7-Chloro-2-piperazin-1-yl-1,3-benzoxazole

Database IDs

• MDL Number: MFCD10037608
• PubChem SID: 160996475
• PubChem CID: 16767515

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6935326
• LogD (pH = 7.4): 0.9426285
• Log P: 2.1802757
• Molar Refractivity: 62.1852 cm^3
• Polarizability: 25.019648 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