8-methoxy-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid

• ChemBase ID: 119840
• Molecular Formular: C10H10O5
• Molecular Mass: 210.1834
• Monoisotopic Mass: 210.05282342
• SMILES: c12c(cc(C(=O)O)cc1OC)OCCO2
• Canonical SMILES: COc1cc(cc2c1OCCO2)C(=O)O
• InChI: InChI=1S/C10H10O5/c1-13-7-4-6(10(11)12)5-8-9(7)15-3-2-14-8/h4-5H,2-3H2,1H3,(H,11,12)
• InChIKey: VASJKANHKVOTDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
• IUPAC Traditional name: 8-methoxy-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
• Synonyms: 8-methoxy-2,3-dihydrobenzo[b][1,4]dioxine-6-carboxylic acid; 8-methoxy-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid

Database IDs

• MDL Number: MFCD06655740
• PubChem SID: 162108185
• PubChem CID: 4962316

CALCULATED PROPERTIES

• Acid pKa: 3.9103692
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6094124
• LogD (pH = 7.4): -2.2219133
• Log P: 0.98629
• Molar Refractivity: 50.7348 cm^3
• Polarizability: 19.592222 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 1.873

Product Information

• Purity: 95%