4-[1,2-dihydroxy(2,2-2H2)ethyl](2H3)benzene-1,2-diol

• ChemBase ID: 167867
• Molecular Formular: C8H10O4
• Molecular Mass: 170.1626
• Monoisotopic Mass: 170.0579088
• SMILES: c1cc(cc(c1O)O)C(CO)O
• 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-dihydroxy(2,2-^2H₂)ethyl](^2H₃)benzene-1,2-diol
• IUPAC Traditional name: 4-[1,2-dihydroxy(2,2-^2H₂)ethyl](^2H₃)benzene-1,2-diol
• Synonyms: DL-3,4-Dihydroxyphenylglycol-d5; (+/-)-4-(1,2-Dihydroxyethyl)pyrocatechol-d5; 4-(1,2-Dihydroxyethyl)-1,2-benzenediol-d5; rac 3,4-Dihydroxyphenylethylene Glycol-d5

Database IDs

• PubChem SID: 162262000
• PubChem CID: 71316270

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: 16.530611 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 124-126°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - D454512

A labelled 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)