7-(4-methylpiperazin-1-yl)-2,3-dihydro-1,3-benzoxazol-2-one hydrochloride

• ChemBase ID: 128828
• Molecular Formular: C12H16ClN3O2
• Molecular Mass: 269.72734
• Monoisotopic Mass: 269.09310445
• SMILES: Cl.O=c1oc2c(cccc2[nH]1)N1CCN(C)CC1
• Canonical SMILES: CN1CCN(CC1)c1cccc2c1oc(=O)[nH]2.Cl
• InChI: InChI=1S/C12H15N3O2.ClH/c1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9;/h2-4H,5-8H2,1H3,(H,13,16);1H
• InChIKey: NQRIKTDKFHAOKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-methylpiperazin-1-yl)-2,3-dihydro-1,3-benzoxazol-2-one hydrochloride
• IUPAC Traditional name: pardoprunox hydrochloride
• Synonyms: Pardoprunox

Database IDs

• CAS Number: 269718-84-5
• PubChem SID: 162223132
• PubChem CID: 6918524
• Chemspider ID: 5293721
• Unique Ingredient Identifier: 5R72CHP32S
• Wikipedia Title: Pardoprunox

CALCULATED PROPERTIES

• Acid pKa: 9.463183
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5807923
• LogD (pH = 7.4): 0.99620193
• Log P: 1.28679
• Molar Refractivity: 66.7429 cm^3
• Polarizability: 24.463451 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled