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

• ChemBase ID: 260126
• Molecular Formular: C8H6O5
• Molecular Mass: 182.13024
• Monoisotopic Mass: 182.02152329
• SMILES: c1(c(cc2c(c1)OCO2)O)C(=O)O
• Canonical SMILES: OC(=O)c1cc2OCOc2cc1O
• InChI: InChI=1S/C8H6O5/c9-5-2-7-6(12-3-13-7)1-4(5)8(10)11/h1-2,9H,3H2,(H,10,11)
• InChIKey: ZTARHDAAHPNGMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11203608
• PubChem SID: 164316036
• PubChem CID: 15884629

CALCULATED PROPERTIES

• Acid pKa: 2.7855337
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0529366
• LogD (pH = 7.4): -1.8946637
• Log P: 1.6004969
• Molar Refractivity: 41.062 cm^3
• Polarizability: 15.89455 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.755

Product Information

• Purity: 95%