6-amino-2H-1,3-benzodioxole-5-carbaldehyde

• ChemBase ID: 816143
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: c12OCOc1cc(c(c2)N)C=O
• Canonical SMILES: O=Cc1cc2OCOc2cc1N
• InChI: InChI=1S/C8H7NO3/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-3H,4,9H2
• InChIKey: KAPAJCPOBXIQRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2H-1,3-benzodioxole-5-carbaldehyde
• IUPAC Traditional name: 6-amino-2H-1,3-benzodioxole-5-carbaldehyde
• Synonyms: 6-AMINO-1,3-BENZODIOXOLE-5-CARBALDEHYDE

Database IDs

• CAS Number: 23126-68-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.129649
• LogD (pH = 7.4): 1.1300505
• Log P: 1.1300557
• Molar Refractivity: 43.1093 cm^3
• Polarizability: 15.876691 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%