8-nitro-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

• ChemBase ID: 249727
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: c1([N+](=O)[O-])cc2c(cc1N)OCCCO2
• Canonical SMILES: [O-][N+](=O)c1cc2OCCCOc2cc1N
• InChI: InChI=1S/C9H10N2O4/c10-6-4-8-9(5-7(6)11(12)13)15-3-1-2-14-8/h4-5H,1-3,10H2
• InChIKey: AFALZDMHQHIVNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-nitro-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
• IUPAC Traditional name: 8-nitro-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
• Synonyms: 8-nitro-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

Database IDs

• CAS Number: 81864-62-2
• MDL Number: MFCD02103699
• PubChem SID: 164305637
• PubChem CID: 4252033

CALCULATED PROPERTIES

• Acid pKa: 16.219461
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3073946
• LogD (pH = 7.4): 1.3073963
• Log P: 1.3073963
• Molar Refractivity: 53.9059 cm^3
• Polarizability: 19.58938 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 1.926

Product Information

• Purity: 95%