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

• ChemBase ID: 231854
• Molecular Formular: C8H8N2O4
• Molecular Mass: 196.16012
• Monoisotopic Mass: 196.04840675
• SMILES: c1([N+](=O)[O-])cc2c(cc1N)OCCO2
• Canonical SMILES: [O-][N+](=O)c1cc2OCCOc2cc1N
• InChI: InChI=1S/C8H8N2O4/c9-5-3-7-8(14-2-1-13-7)4-6(5)10(11)12/h3-4H,1-2,9H2
• InChIKey: FPLCYUDKBMTETP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-2,3-dihydro-1,4-benzodioxin-6-amine
• IUPAC Traditional name: 7-nitro-2,3-dihydro-1,4-benzodioxin-6-amine
• Synonyms: 7-Nitro-2,3-dihydro-benzo[1,4]dioxin-6-ylamine

Database IDs

• CAS Number: 62140-78-7
• MDL Number: MFCD00464057
• PubChem SID: 164287764
• PubChem CID: 607208

CALCULATED PROPERTIES

• Acid pKa: 16.202631
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2474351
• LogD (pH = 7.4): 1.2474365
• Log P: 1.2474365
• Molar Refractivity: 49.0405 cm^3
• Polarizability: 17.77168 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 1.767

Product Information

• Purity: 95%