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

• ChemBase ID: 143670
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: COc1cc2c(cc1N)OCO2
• Canonical SMILES: COc1cc2OCOc2cc1N
• InChI: InChI=1S/C8H9NO3/c1-10-6-3-8-7(2-5(6)9)11-4-12-8/h2-3H,4,9H2,1H3
• InChIKey: BKYQHRSVSLQLLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 69151-32-2
• MDL Number: MFCD08445370
• PubChem SID: 162237887
• PubChem CID: 15825741

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5842519
• LogD (pH = 7.4): 0.6095497
• Log P: 0.60988206
• Molar Refractivity: 42.9885 cm^3
• Polarizability: 16.488676 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H9NO3

DETAILS

Sigma Aldrich - CBR00391

Other Notes
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Legal Information
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