2H-1,3-benzodioxol-4-amine

• ChemBase ID: 293974
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: Nc1c2OCOc2ccc1
• Canonical SMILES: Nc1cccc2c1OCO2
• InChI: InChI=1S/C7H7NO2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-3H,4,8H2
• InChIKey: KQMXPHISFRKBJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodioxol-4-amine
• IUPAC Traditional name: 2H-1,3-benzodioxol-4-amine
• Synonyms: 1,3-Benzodioxol-4-amine

Database IDs

• CAS Number: 1668-84-4
• MDL Number: MFCD09038121
• PubChem SID: 180679505
• PubChem CID: 10313165

CALCULATED PROPERTIES

• Log P: 0.7675533
• Molar Refractivity: 36.5253 cm^3
• Polarizability: 13.946005 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7608927
• LogD (pH = 7.4): 0.7674688

PROPERTIES

Product Information

• Purity: 95+%; 98%