4-(1,2-dihydroxyethyl)benzene-1,2-diol

• ChemBase ID: 127045
• Molecular Formular: C8H10O4
• Molecular Mass: 170.1626
• Monoisotopic Mass: 170.0579088
• SMILES: Oc1ccc(cc1O)C(O)CO
• Canonical SMILES: OCC(c1ccc(c(c1)O)O)O
• InChI: InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2
• InChIKey: MTVWFVDWRVYDOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2-dihydroxyethyl)benzene-1,2-diol
• IUPAC Traditional name: 3,4-dihydroxyphenylglycol
• Synonyms: Dihydroxyphenylethylene glycol; DL-α,β,3,4-Tetrahydroxyphenethyl alcohol; DL-β,3,4-Trihydroxyphenethyl alcohol; DL-3,4-Dihydroxyphenyl glycol; DL-3,4-Dihydroxyphenylglycol; (+/-)-4-(1,2-Dihydroxyethyl)pyrocatechol; 4-(1,2-Dihydroxyethyl)-1,2-benzenediol; rac 3,4-Dihydroxyphenylethylene Glycol

Database IDs

• CAS Number: 3343-19-9; 28822-73-3
• EC Number: 249-260-9
• MDL Number: MFCD00004702
• PubChem SID: 162221368; 24894324
• PubChem CID: 91528
• CHEBI ID: 1387
• Chemspider ID: 82648
• KEGG ID: C05576
• MeSH Name: Dihydroxyphenylethylene+glycol
• Wikipedia Title: Dihydroxyphenylethylene_glycol

CALCULATED PROPERTIES

• Acid pKa: 9.209994
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.031653654
• LogD (pH = 7.4): -0.038200196
• Log P: -0.031569537
• Molar Refractivity: 42.7982 cm^3
• Polarizability: 16.512564 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

DETAILS

Sigma Aldrich - D9753

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D9753.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - D454510

A metabolite of Catecholamines.

REFERENCES

• Kopin, I.J., et al.: J. Biol. Chem., 236, 2109 (1961)
• Short, F.W., et al.: J. Med. Pharm. Chem., 5, 642 (1962)