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

• ChemBase ID: 308738
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1(n2cncc2)cc2c(cc1N)OCCO2
• Canonical SMILES: Nc1cc2OCCOc2cc1n1cncc1
• InChI: InChI=1S/C11H11N3O2/c12-8-5-10-11(16-4-3-15-10)6-9(8)14-2-1-13-7-14/h1-2,5-7H,3-4,12H2
• InChIKey: LJSUXDXDADFSBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1H-imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
• IUPAC Traditional name: 7-(imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
• Synonyms: 7-(1H-imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-amine

Database IDs

• CAS Number: 1019558-21-4
• MDL Number: MFCD11135721

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09904934
• LogD (pH = 7.4): 0.38830546
• Log P: 0.42061687
• Molar Refractivity: 69.6642 cm^3
• Polarizability: 22.861183 Å^3
• Polar Surface Area: 62.3 Å^2