6-tert-butyl-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid

• ChemBase ID: 13640
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: c1c(cc2c(c1)OC(CO2)C(=O)O)C(C)(C)C
• Canonical SMILES: OC(=O)C1COc2c(O1)ccc(c2)C(C)(C)C
• InChI: InChI=1S/C13H16O4/c1-13(2,3)8-4-5-9-10(6-8)16-7-11(17-9)12(14)15/h4-6,11H,7H2,1-3H3,(H,14,15)
• InChIKey: ZOUUZKCPXBOBDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
• IUPAC Traditional name: 6-tert-butyl-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
• Synonyms: 6-tert-Butyl-2,3-dihydro-benzo[1,4]dioxine-2-carboxylic acid

Database IDs

• MDL Number: MFCD03821916
• PubChem SID: 160976947
• PubChem CID: 650389

CALCULATED PROPERTIES

• Acid pKa: 3.6185303
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8438952
• LogD (pH = 7.4): -0.61510867
• Log P: 2.7213743
• Molar Refractivity: 61.5112 cm^3
• Polarizability: 24.301466 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false