5-tert-butyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 77643
• Molecular Formular: C18H21NO4
• Molecular Mass: 315.36364
• Monoisotopic Mass: 315.14705816
• SMILES: n1(c2ccc3c(c2)OCCO3)c(cc(c1C)C(=O)O)C(C)(C)C
• Canonical SMILES: OC(=O)c1cc(n(c1C)c1ccc2c(c1)OCCO2)C(C)(C)C
• InChI: InChI=1S/C18H21NO4/c1-11-13(17(20)21)10-16(18(2,3)4)19(11)12-5-6-14-15(9-12)23-8-7-22-14/h5-6,9-10H,7-8H2,1-4H3,(H,20,21)
• InChIKey: LTFRXLQUOHJACP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 5-tert-butyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrrole-3-carboxylic acid
• Synonyms: 5-tert-Butyl-1-(1,4-dioxobenz-6-yl)-2-methylpyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD01567216
• PubChem SID: 162042515
• PubChem CID: 2742283

CALCULATED PROPERTIES

• Acid pKa: 3.3829336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.69172406
• LogD (pH = 7.4): -0.71591955
• Log P: 2.8004
• Molar Refractivity: 97.7171 cm^3
• Polarizability: 33.994637 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226-229°C

Safety Information

• Storage Warning: Harmful