5-nitro-2,3-dihydro-1-benzofuran-3-amine

• ChemBase ID: 802999
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: O1CC(c2cc(ccc12)[N+](=O)[O-])N
• Canonical SMILES: NC1COc2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C8H8N2O3/c9-7-4-13-8-2-1-5(10(11)12)3-6(7)8/h1-3,7H,4,9H2
• InChIKey: QTTBDJWBMZYHBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2,3-dihydro-1-benzofuran-3-amine
• IUPAC Traditional name: 5-nitro-2,3-dihydro-1-benzofuran-3-amine
• Synonyms: 5-NITRO-2,3-DIHYDRO-1-BENZOFURAN-3-AMINE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8526466
• LogD (pH = 7.4): -0.20934163
• Log P: 0.7695693
• Molar Refractivity: 45.0163 cm^3
• Polarizability: 17.3886 Å^3
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%