8-(piperazin-1-yl)-2H-chromen-2-one

• ChemBase ID: 126040
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: O=c1oc2c(cccc2cc1)N1CCNCC1
• Canonical SMILES: O=c1ccc2c(o1)c(ccc2)N1CCNCC1
• InChI: InChI=1S/C13H14N2O2/c16-12-5-4-10-2-1-3-11(13(10)17-12)15-8-6-14-7-9-15/h1-5,14H,6-9H2
• InChIKey: MTYYDFXUUJQQRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(piperazin-1-yl)-2H-chromen-2-one
• IUPAC Traditional name: batoprazine
• Synonyms: 8-(1-piperazinyl)coumarin; Batoprazine

Database IDs

• CAS Number: 105685-11-8
• PubChem SID: 162220381
• PubChem CID: 184839
• Chemspider ID: 160706
• Unique Ingredient Identifier: EZY3PL8Q0M
• Wikipedia Title: Batoprazine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.622386
• LogD (pH = 7.4): -0.07302808
• Log P: 1.3554751
• Molar Refractivity: 66.7326 cm^3
• Polarizability: 25.00091 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled