2-amino-1-(2H5)phenylethan-1-ol

• ChemBase ID: 176562
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: c1cccc(c1)C(CN)O
• Canonical SMILES: NCC(c1ccccc1)O
• InChI: InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
• InChIKey: ULSIYEODSMZIPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(^2H₅)phenylethan-1-ol
• IUPAC Traditional name: 2-amino-1-(^2H₅)phenylethanol
• Synonyms: α-(Aminomethyl)benzenemethanol-d5; α-(Aminomethyl)benzyl Alcohol-d5; Bisnorephedrine-d5; (RS)-2-Amino-1-phenylethanol-d5; (±)-1-Phenylethanolamine-d5; (±)-2-Amino-1-phenylethanol-d5; (±)-Phenylethanolamine-d5; (±)-α-Phenylglycinol-d5; β-Hydroxyphenylethylamine-d5; β-Phenethanolamine-d5; DL-Phenylethanolamine-d5

Database IDs

• PubChem SID: 164232472
• PubChem CID: 71751616

CALCULATED PROPERTIES

• Acid pKa: 14.128325
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4663498
• LogD (pH = 7.4): -1.2471365
• Log P: 0.4686793
• Molar Refractivity: 40.4939 cm^3
• Polarizability: 16.184216 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DIchloromethane; DMSO; Methanol
• Apperance: Pale Yellow Low Melting Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - P321322

An intermediate in the manufacturing of pressor amines. The sulfate salt is used as topical vasoconstrictor.

REFERENCES

• Zhang, L., et al.: Biochem. J., 340, 255 (1999)
• Miyazaki, M., et al.: J. Biol. Chem., 278, 33904 (1999)
• Li, C., et al.: Bioorg. Med. Chem. Lett., 19, 5214 (1999)