2,4-dihydro-1,3-benzodioxin-6-amine

• ChemBase ID: 101948
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c12c(OCOC2)ccc(c1)N
• Canonical SMILES: Nc1ccc2c(c1)COCO2
• InChI: InChI=1S/C8H9NO2/c9-7-1-2-8-6(3-7)4-10-5-11-8/h1-3H,4-5,9H2
• InChIKey: MUSIFRYVOVSNMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dihydro-1,3-benzodioxin-6-amine
• IUPAC Traditional name: 2,4-dihydro-1,3-benzodioxin-6-amine
• Synonyms: 4,5-dihydro-1,3-benzodioxine-6-amine

Database IDs

• CAS Number: 22791-64-6
• MDL Number: MFCD00047632
• PubChem SID: 162089552
• PubChem CID: 140959

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.74708945
• LogD (pH = 7.4): 0.8002788
• Log P: 0.8010013
• Molar Refractivity: 41.6292 cm^3
• Polarizability: 15.788987 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%