2-amino-1-phenylethan-1-ol

• ChemBase ID: 92964
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: NCC(c1ccccc1)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-phenylethan-1-ol
• IUPAC Traditional name: β-phenylethanolamine; phenylethanolamine; β phenylethanolamine
• Synonyms: DL-β-Hydroxyphenethylamine; α-(Aminomethyl)benzyl alcohol; 2-Amino-1-phenylethanol; Phenylethanolamine; α-(Aminomethyl)benzenemethanol; Bisnorephedrine; (RS)-2-Amino-1-phenylethanol; (±)-1-Phenylethanolamine; (±)-2-Amino-1-phenylethanol; (±)-Phenylethanolamine; (±)-α-Phenylglycinol; β-Hydroxyphenylethylamine; β-Phenethanolamine; DL-Phenylethanolamine; beta-Hydroxyphenethylamine; 2-Amino-1-phenylethan-1-ol; alpha-(Aminomethyl)benzyl alcohol 98%; 2-Amino-1-phenylethanol; Phenylethanolamine; DL-β-HYDROXYPHENETHYLAMINE; DL-β-Hydroxyphenethylamine; 2-AMino-1-phenylethanol; α-(氨基甲基)苄醇; 苯基乙醇胺; 2-氨基-1-苯乙醇; 2-氨基-1-苯乙醇; DL-β-羟基苯乙胺

Database IDs

• CAS Number: 7568-93-6
• EC Number: 231-469-1
• MDL Number: MFCD00008137
• Beilstein Number: 971222
• PubChem SID: 162079662; 24846258; 24891194
• PubChem CID: 1000
• CHEBI ID: 16343
• CHEMBL: 19216
• Chemspider ID: 975
• KEGG ID: C02735
• Wikipedia Title: Phenylethanolamine

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: 16.16097 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol; soluble in water
• Apperance: pale yellow solid; Pale Yellow Solid
• Melting Point: 56-57°C; 56-58 °C(lit.); 56-58°C; 57-59°C
• Boiling Point: 157-160°C at 17 mm Hg pressure; 160 °C/17 mmHg(lit.); 160°C/17mm

Safety Information

• Storage Condition: Refrigerator; Room Temperature (15-30°C)
• Storage Warning: Corrosive/Harmful/Hygroscopic/Air Sensitive/Store under Argon
• RTECS: DN5500000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... PNMT(5409)

Product Information

• Purity: ≥95% (GC); 96%; 98%
• Grade: technical
• Impurities: ~2% water
• Linear Formula: NH2CH2CH(OH)C6H5

DETAILS

MP Biomedicals - 02157482

(2-Amino-1-phenylethanol; Phenylethanolamine)

Sigma Aldrich - A72405

Packaging
10, 50 g in poly bottle

Sigma Aldrich - 09190

General description
may contain 1-amino-2-phenylethanol

Toronto Research Chemicals - P321320

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

REFERENCES

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