6-nitro-2H-1,3-benzodioxol-5-amine

• ChemBase ID: 51771
• Molecular Formular: C7H6N2O4
• Molecular Mass: 182.13354
• Monoisotopic Mass: 182.03275668
• SMILES: c1([N+](=O)[O-])cc2c(cc1N)OCO2
• Canonical SMILES: [O-][N+](=O)c1cc2OCOc2cc1N
• InChI: InChI=1S/C7H6N2O4/c8-4-1-6-7(13-3-12-6)2-5(4)9(10)11/h1-2H,3,8H2
• InChIKey: TXZJXBGDLONQGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-2H-1,3-benzodioxol-5-amine
• IUPAC Traditional name: 6-nitro-2H-1,3-benzodioxol-5-amine
• Synonyms: (6-Nitro-1,3-benzodioxol-5-yl)amine; 6-Nitro-1,3-benzodioxol-5-amine

Database IDs

• CAS Number: 64993-07-3
• MDL Number: MFCD00184722
• PubChem SID: 162056534
• PubChem CID: 602665

CALCULATED PROPERTIES

• Acid pKa: 16.015162
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3575367
• LogD (pH = 7.4): 1.3575375
• Log P: 1.3575375
• Molar Refractivity: 43.85 cm^3
• Polarizability: 15.956885 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C; 200 - 202 °C
• Partition Coefficient: 2.084
• Hydrophobicity(logP): 1.408

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 95%; 95+%