2-amino-1-(2,5-dimethoxyphenyl)ethan-1-ol

• ChemBase ID: 78424
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: O(c1ccc(cc1C(CN)O)OC)C
• Canonical SMILES: COc1ccc(c(c1)C(CN)O)OC
• InChI: InChI=1S/C10H15NO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5,9,12H,6,11H2,1-2H3
• InChIKey: VFRCNXKYZVQYLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(2,5-dimethoxyphenyl)ethan-1-ol
• IUPAC Traditional name: 2-amino-1-(2,5-dimethoxyphenyl)ethanol
• Synonyms: 2-amino-1-(2,5-dimethoxyphenyl)ethanol; 2-Amino-1-(2,5-dimethoxyphenyl)ethan-1-ol; 2,5-Dimethoxy-beta-hydroxyphenethylamine; alpha-(Aminomethyl)-2,5-dimethoxybenzyl alcohol; 1-(2’,5’-Dimethoxyphenyl)-2-aminoethanol; α-(Aminomethyl)-2,5-dimethoxy-benzyl Alcohol; α-(Aminomethyl)-2,5-dimethoxy-benzenemethanol; de-Glymidodrine, Desglymidodrine; ST 1059(Desglymidodrine)

Database IDs

• CAS Number: 3600-87-1
• MDL Number: MFCD03701227
• PubChem SID: 162043191
• PubChem CID: 43260

CALCULATED PROPERTIES

• Acid pKa: 13.820277
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7613997
• LogD (pH = 7.4): -1.4760525
• Log P: 0.15333678
• Molar Refractivity: 53.4203 cm^3
• Polarizability: 21.18899 Å^3
• Polar Surface Area: 64.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 146-150°C dec.; 96 - 98°C
• Hydrophobicity(logP): 0.283

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Corrosive

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - S686650

A metabolite of Midodrine. It induces alpha-adrenergic receptor stimulation of both arterial and venous systems without direct central nervous systme of cardiac effects.

REFERENCES

• Zachariah, P.K., et al.: Clin. Pharm. & Thera., 39, 5, 586 (1986)