4-{2-[(2H3)methylamino]propyl}phenol

• ChemBase ID: 176681
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1c(ccc(c1)CC(NC)C)O
• Canonical SMILES: CNC(Cc1ccc(cc1)O)C
• InChI: InChI=1S/C10H15NO/c1-8(11-2)7-9-3-5-10(12)6-4-9/h3-6,8,11-12H,7H2,1-2H3
• InChIKey: SBUQZKJEOOQSBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(^2H₃)methylamino]propyl}phenol
• IUPAC Traditional name: 4-{2-[(^2H₃)methylamino]propyl}phenol
• Synonyms: 4-[2-(Methylamino-d3)propyl]phenol; (+/-)-1-(4-Hydroxyphenyl)-N-(methyl-d3)-2-aminopropane; (+/-))-Pholedrine-d3; 4-Hydroxy-N-(methyl-d3)amphetamine; p-[2-(Methylamino-d3)propyl]phenol; α-(p-Hydroxyphenyl)-β-(methyl-d3)aminopropane; Isodrine-d3; Knoll H75-d3; Pressitan-d3; Pulsotyl-d3; Veritol-d3; rac Pholedrine-d3

Database IDs

• CAS Number: 1286498-19-8
• PubChem SID: 164232591
• PubChem CID: 71751652

CALCULATED PROPERTIES

• Acid pKa: 9.859696
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2928635
• LogD (pH = 7.4): -0.7121053
• Log P: 1.3266385
• Molar Refractivity: 50.4607 cm^3
• Polarizability: 19.761242 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid
• Melting Point: 163-165°C

Safety Information

• Storage Condition: Controlled Substance, Freezer

DETAILS

Toronto Research Chemicals - P352002

Labelled Pholedrine (P352000). An α-adrenergic agonist. Antihypotensive.

REFERENCES

• Glennon, R., et al.: J. Med. Chem., 23, 294 (1980)
• de Letter, E., et al.: J. Anal. Toxicol., 26, 113 (1980)
• Lin, D., et al.: J. Anal. Toxicol., 31, 109 (1980)