4-[2-(methylamino)propyl]phenol

• ChemBase ID: 128941
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: Oc1ccc(cc1)CC(NC)C
• 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-(methylamino)propyl]phenol
• IUPAC Traditional name: pholedrine sulfate
• Synonyms: Pholderin; p-Hydroxymethamphetamine; 4-[2-(Methylamino)propyl]phenol; ()-1-(4-Hydroxyphenyl)-N-methyl-2-aminopropane; (+/-))-Pholedrine; 4-Hydroxy-N-methylamphetamine; p-[2-(Methylamino)propyl]phenol; α-(p-Hydroxyphenyl)-β-methylaminopropane; Isodrine; Knoll H75; Pressitan; Pulsotyl; Veritol; rac Pholedrine; Pholedrine; 4-[2-(methylamino)propyl]phenol; 对羟基甲基苯丙胺

Database IDs

• CAS Number: 370-14-9
• EC Number: 206-725-0
• MDL Number: MFCD00178702
• PubChem SID: 162223243; 24895866
• PubChem CID: 4655
• Chemspider ID: 4494
• KEGG ID: D08370
• Unique Ingredient Identifier: AY28O44JGD
• Wikipedia Title: Pholedrine

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: 19.76124 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; 163-165°C
• Hydrophobicity(logP): 1.221

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer
• RTECS: SL8400000
• 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
• Drug Control: Home Office Schedule 1
• Storage Temperature: -20°C

Pharmacology Properties

• Admin Routes: Topical (Ocular)

Product Information

• Purity: ≥98% (TLC); 95%
• Grade: analytical standard, for drug analysis

DETAILS

Sigma Aldrich - H9645

Biochem/physiol Actions
甲基苯丙胺的代谢物；拟交感神经药

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)