1-(3-hydroxyphenyl)-2-(methylamino)ethan-1-one hydrochloride

• ChemBase ID: 176551
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: c1(cccc(c1)C(=O)CNC)O.Cl
• Canonical SMILES: CNCC(=O)c1cccc(c1)O.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c1-10-6-9(12)7-3-2-4-8(11)5-7;/h2-5,10-11H,6H2,1H3;1H
• InChIKey: DEOGEZWYKPQJLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxyphenyl)-2-(methylamino)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(3-hydroxyphenyl)-2-(methylamino)ethanone hydrochloride
• Synonyms: 1-(3-Hydroxyphenyl)-2-(methylamino)ethanone Hydrochloride; 3'-Hydroxy-2-methylaminoacetophenone Hydrochloride; Phenylephrine Imp. C (EP), Hydrochloride; Phenylephrone Hydrochloride

Database IDs

• CAS Number: 94240-17-2
• PubChem SID: 164232461
• PubChem CID: 3024110

CALCULATED PROPERTIES

• Acid pKa: 8.934595
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5947884
• LogD (pH = 7.4): 0.11317659
• Log P: 0.4329691
• Molar Refractivity: 46.576 cm^3
• Polarizability: 18.031883 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Green Solid
• Melting Point: 218-220°C (dec.)

Safety Information

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

DETAILS

Toronto Research Chemicals - P320670

Impurity C of Phenylephrine.

REFERENCES

• Bodor, N., et al.: J. Med. Chem., 31, 100 (1988)
• Goskonda, V., et al.: J. Pharm. Sci., 88, 180 (1988)