5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine hydrochloride

• ChemBase ID: 104405
• Molecular Formular: C17H20ClNO
• Molecular Mass: 289.7998
• Monoisotopic Mass: 289.12334195
• SMILES: Cl.CN1CCOC(c2ccccc2)c2ccccc2C1
• Canonical SMILES: CN1CCOC(c2c(C1)cccc2)c1ccccc1.Cl
• InChI: InChI=1S/C17H19NO.ClH/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18;/h2-10,17H,11-13H2,1H3;1H
• InChIKey: CNNVSINJDJNHQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine hydrochloride
• IUPAC Traditional name: nefopam hydrochloride hydrochloride; nefopam hydrochloride
• Synonyms: Nefopam HCl; 3,4,5,6-Tetrahydro-5-methyl-1-phenyl-1H-2,5-benzoxazocine Hydrochloride; (+/-)-Nefopam Hydrochloride; Acupan; Ajan; Fenazoxine; Fenazoxine hydrochloride; R 738; Nefopam Hydrochloride; 5-Methyl-1-phenyl-3,4,5,6-tetrahydro-1H-benzo[f][1,4]oxazocine hydrochloride; 3,4,5,6-Tetrahydro-5-methyl-1-phenyl-1H-2,5-benzoxazocine; NEFOPAM

Database IDs

• CAS Number: 23327-57-3
• EC Number: 245-585-5
• MDL Number: MFCD00012750
• PubChem SID: 162091750
• PubChem CID: 155290

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9352903
• LogD (pH = 7.4): 2.699522
• Log P: 3.4031346
• Molar Refractivity: 78.4816 cm^3
• Polarizability: 30.65775 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White to Off-White Solid
• Melting Point: 245-250°C (dec.)

Safety Information

• Storage Condition: Refrigerator; Room Temperature (15-30°C), Desiccate
• RTECS: DM4200000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:25
• Safety Statements: S:28-29-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154

Pharmacology Properties

• Target: Others

Product Information

• Purity: 95+%
• Salt Data: HCl

DETAILS

MP Biomedicals - 02155803

(3,4,5,6-Tetrahydro-5-methyl-1-phenyl-1H-2,5-benzoxazocine) Hydrochloride May produce a hazy solution in water.

Toronto Research Chemicals - N389400

A cyclized analog of orphenadrine and diphenhydramine; representative of a new class of centrally acting skeletal muscle relaxants, the benzoxazocines. Analgesic; antidepressant.

REFERENCES

• Bassett, et al.: Br. J. Pharmacol., 37, 69 (1969)
• Klohs, et al.: Arzneim.-Forsch., 22, 132 (1969)
• Hell, et al.: Drugs, 19, 249 (1969)