6-amino-2H-1,3-benzodioxole-5-carboxylic acid

• ChemBase ID: 250703
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: c1(c(cc2c(c1)OCO2)N)C(=O)O
• Canonical SMILES: OC(=O)c1cc2OCOc2cc1N
• InChI: InChI=1S/C8H7NO4/c9-5-2-7-6(12-3-13-7)1-4(5)8(10)11/h1-2H,3,9H2,(H,10,11)
• InChIKey: OJTOAMSTANUUMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2H-1,3-benzodioxole-5-carboxylic acid
• IUPAC Traditional name: 6-amino-2H-1,3-benzodioxole-5-carboxylic acid
• Synonyms: 6-amino-1,3-benzodioxole-5-carboxylic acid

Database IDs

• CAS Number: 20332-16-5
• MDL Number: MFCD00016650
• PubChem SID: 164306613
• PubChem CID: 7064068

CALCULATED PROPERTIES

• Acid pKa: 4.8253007
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.19391325
• LogD (pH = 7.4): -1.564899
• Log P: 1.0751362
• Molar Refractivity: 43.7815 cm^3
• Polarizability: 16.382584 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.771

Product Information

• Purity: 95%