1-[4-hydroxy-3-(2H3)methoxyphenyl]ethane-1,2-diol

• ChemBase ID: 170757
• Molecular Formular: C9H12O4
• Molecular Mass: 184.18918
• Monoisotopic Mass: 184.07355886
• SMILES: c1c(c(cc(c1)C(CO)O)OC)O
• Canonical SMILES: OCC(c1ccc(c(c1)OC)O)O
• InChI: InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3
• InChIKey: FBWPWWWZWKPJFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy-3-(^2H₃)methoxyphenyl]ethane-1,2-diol
• IUPAC Traditional name: 1-[4-hydroxy-3-(^2H₃)methoxyphenyl]ethane-1,2-diol
• Synonyms: 1-(4-Hydroxy-3-(methoxy-d3)phenyl)-1,2-ethanediol; [3-(Methoxy-d3)-4-hydroxyphenyl]ethylene Glycol; [4-Hydroxy-3-(methoxy-d3)phenyl]ethylene Glycol; 4-Hydroxy-3-(methoxy-d3)phenyl Glycol; HMPG-d3; MHPG-d3; MOPEG-d3; Vanilethanediol-d3; Vanylglycol-d3; rac 4-Hydroxy-3-methoxyphenylethylene Glycol-d3

Database IDs

• CAS Number: 74495-72-0
• PubChem SID: 164226667
• PubChem CID: 12569539

CALCULATED PROPERTIES

• Acid pKa: 9.909148
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.1143077
• LogD (pH = 7.4): 0.11299072
• Log P: 0.11432452
• Molar Refractivity: 47.2805 cm^3
• Polarizability: 18.409056 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; methanol
• Apperance: Colorless to Pale Yellow Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - H946342

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)