7-(1H-pyrrol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-amine

• ChemBase ID: 31445
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(cc2c(cc1N)OCCO2)n1cccc1
• Canonical SMILES: Nc1cc2OCCOc2cc1n1cccc1
• InChI: InChI=1S/C12H12N2O2/c13-9-7-11-12(16-6-5-15-11)8-10(9)14-3-1-2-4-14/h1-4,7-8H,5-6,13H2
• InChIKey: DXVDUGYONLYGPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1H-pyrrol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
• IUPAC Traditional name: 7-(pyrrol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
• Synonyms: 7-Pyrrol-1-yl-2,3-dihydro-benzo[1,4]dioxin-6-ylamine

Database IDs

• MDL Number: MFCD07790856
• PubChem SID: 160994752
• PubChem CID: 6498855

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9946446
• LogD (pH = 7.4): 1.0939745
• Log P: 1.0954
• Molar Refractivity: 71.4682 cm^3
• Polarizability: 23.75078 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false