methyl 3,5-diformyl-4-hydroxybenzoate

• ChemBase ID: 12628
• Molecular Formular: C10H8O5
• Molecular Mass: 208.16752
• Monoisotopic Mass: 208.03717336
• SMILES: c1c(c(c(cc1C(=O)OC)C=O)O)C=O
• Canonical SMILES: COC(=O)c1cc(C=O)c(c(c1)C=O)O
• InChI: InChI=1S/C10H8O5/c1-15-10(14)6-2-7(4-11)9(13)8(3-6)5-12/h2-5,13H,1H3
• InChIKey: JNBXUZUEBXPEMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5-diformyl-4-hydroxybenzoate
• IUPAC Traditional name: methyl 3,5-diformyl-4-hydroxybenzoate
• Synonyms: 3,5-Diformyl-4-hydroxy-benzoic acid methyl ester

Database IDs

• MDL Number: MFCD01142869
• PubChem SID: 160975935
• PubChem CID: 777725

CALCULATED PROPERTIES

• Acid pKa: 6.4245186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3498635
• LogD (pH = 7.4): 1.4188086
• Log P: 2.3981621
• Molar Refractivity: 53.2322 cm^3
• Polarizability: 19.252863 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false