2,3,6,7-tetramethoxynaphthalene-1-carbaldehyde

• ChemBase ID: 15971
• Molecular Formular: C15H16O5
• Molecular Mass: 276.28454
• Monoisotopic Mass: 276.09977361
• SMILES: c1(c(cc2c(c1)c(c(c(c2)OC)OC)C=O)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)cc(c(c2C=O)OC)OC
• InChI: InChI=1S/C15H16O5/c1-17-12-5-9-6-14(19-3)15(20-4)11(8-16)10(9)7-13(12)18-2/h5-8H,1-4H3
• InChIKey: XZSIDMHSOZGDNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6,7-tetramethoxynaphthalene-1-carbaldehyde
• IUPAC Traditional name: 2,3,6,7-tetramethoxynaphthalene-1-carbaldehyde
• Synonyms: 2,3,6,7-Tetramethoxy-1-naphthalenealdehyde

Database IDs

• CAS Number: 33033-34-0
• MDL Number: MFCD06656526
• PubChem SID: 160979278
• PubChem CID: 26188727

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.04454
• LogD (pH = 7.4): 2.04454
• Log P: 2.04454
• Molar Refractivity: 74.945 cm^3
• Polarizability: 29.797852 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%