1-[(2S)-2,3-dihydro-1,4-benzodioxine-2-carbonyl]piperazine

• ChemBase ID: 800965
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: C(=O)(N1CCNCC1)[C@H]1Oc2c(OC1)cccc2
• Canonical SMILES: O=C([C@@H]1COc2c(O1)cccc2)N1CCNCC1
• InChI: InChI=1S/C13H16N2O3/c16-13(15-7-5-14-6-8-15)12-9-17-10-3-1-2-4-11(10)18-12/h1-4,12,14H,5-9H2/t12-/m0/s1
• InChIKey: FLUPDJNTYCSBJZ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-2,3-dihydro-1,4-benzodioxine-2-carbonyl]piperazine
• IUPAC Traditional name: 1-[(2S)-2,3-dihydro-1,4-benzodioxine-2-carbonyl]piperazine
• Synonyms: (S)-(2,3-Dihydro-benzo[1,4]dioxin-2-yl)-piperazin-1-yl-methanone

Database IDs

• CAS Number: 401941-54-6

CALCULATED PROPERTIES

• Acid pKa: 12.670541
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.993973
• LogD (pH = 7.4): -0.27994475
• Log P: 0.2807991
• Molar Refractivity: 65.2163 cm^3
• Polarizability: 25.86707 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%