1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine

• ChemBase ID: 249300
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: c12c(OCCO2)ccc(c1)CN1CCNCC1
• Canonical SMILES: N1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C13H18N2O2/c1-2-12-13(17-8-7-16-12)9-11(1)10-15-5-3-14-4-6-15/h1-2,9,14H,3-8,10H2
• InChIKey: PQDMWCAXHTUPRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine

Database IDs

• CAS Number: 67869-88-9
• MDL Number: MFCD06655689
• PubChem SID: 164305210
• PubChem CID: 4962261

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.244261
• LogD (pH = 7.4): -0.9246806
• Log P: 0.8918468
• Molar Refractivity: 66.3135 cm^3
• Polarizability: 26.162252 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.799

Product Information

• Purity: 95%