6-[2-(piperazin-1-yl)acetyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 115914
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: N1c2cc(C(=O)CN3CCNCC3)ccc2OCC1=O
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)C(=O)CN1CCNCC1
• InChI: InChI=1S/C14H17N3O3/c18-12(8-17-5-3-15-4-6-17)10-1-2-13-11(7-10)16-14(19)9-20-13/h1-2,7,15H,3-6,8-9H2,(H,16,19)
• InChIKey: JNQNKWVWUKLUAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(piperazin-1-yl)acetyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-[2-(piperazin-1-yl)acetyl]-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-(piperazin-1-ylacetyl)-2H-1,4-benzoxazin-3(4H)-one dihydrocloride

Database IDs

• PubChem SID: 162106998
• PubChem CID: 52903610

CALCULATED PROPERTIES

• Acid pKa: 11.487598
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4204443
• LogD (pH = 7.4): -2.0404747
• Log P: -0.3321684
• Molar Refractivity: 75.4123 cm^3
• Polarizability: 28.598682 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.429

Product Information

• Purity: 95%
• Salt Data: 2 HCl