3,4-dihydroxy-5-nitrobenzaldehyde

• ChemBase ID: 74820
• Molecular Formular: C7H5NO5
• Molecular Mass: 183.1183
• Monoisotopic Mass: 183.01677227
• SMILES: O=Cc1cc(c(c(c1)[N+](=O)[O-])O)O
• Canonical SMILES: O=Cc1cc(O)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C7H5NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-3,10-11H
• InChIKey: BBFJODMCHICIAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydroxy-5-nitrobenzaldehyde
• IUPAC Traditional name: 3,4-dihydroxy-5-nitrobenzaldehyde
• Synonyms: 3,4-Dihydroxy-5-nitrobenzaldehyde; 3-Nitro-4,5-dihydroxybenzaldehyde

Database IDs

• CAS Number: 116313-85-0
• MDL Number: MFCD00871897
• PubChem SID: 162039738
• PubChem CID: 5748957

CALCULATED PROPERTIES

• Acid pKa: 4.906087
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.344122
• LogD (pH = 7.4): -0.83772707
• Log P: 1.0186017
• Molar Refractivity: 42.9243 cm^3
• Polarizability: 15.507987 Å^3
• Polar Surface Area: 100.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%

DETAILS

Toronto Research Chemicals - D453650

Entacapone (E558500) impurity.

REFERENCES

• Fesen, M., et al.: Biochem. Pharmacol., 48, 595 (1994)
• Su, Z., et al.: Anticancer. Res., 15, 1841 (1994)
• Chen, J., et al.: J. Agric. Food Chem., 45, 2374 (1994)