2-(diethylamino)ethyl 2,2-diphenylpentanoate hydrochloride

• ChemBase ID: 105250
• Molecular Formular: C23H32ClNO2
• Molecular Mass: 389.95868
• Monoisotopic Mass: 389.21215695
• SMILES: Cl.CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1
• Canonical SMILES: CCCC(c1ccccc1)(c1ccccc1)C(=O)OCCN(CC)CC.Cl
• InChI: InChI=1S/C23H31NO2.ClH/c1-4-17-23(20-13-9-7-10-14-20,21-15-11-8-12-16-21)22(25)26-19-18-24(5-2)6-3;/h7-16H,4-6,17-19H2,1-3H3;1H
• InChIKey: FHIKZROVIDCMJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)ethyl 2,2-diphenylpentanoate hydrochloride
• IUPAC Traditional name: proadifen hydrochloride
• Synonyms: Proadifen; SK & F 525A HYDROCHLORIDE; SKF-525A; Proadifen hydrochloride; SKF 525-A HCl; proadifen hydrochloride; α-Phenyl-α-Propylbenzeneacetic Acid 2-(Diethylamino)ethyl Ester Hydrochloride; 2,2-Diphenylvaleric Acid 2-(Diethylamino)ethyl Ester Hydrochloride; 2-(Diethylamino)ethyl 2,2-Diphenylvalerate Hydrochloride; Proadifen Hydrochloride; RP 5171; SKF 525; U 5446; SKF-525A Hydrochloride; α-苯基-α-丙基苯乙酸-2-(二乙氨)乙酯; N,N-二乙氨乙基-2,2-二苯戊酸酯; 普罗地芬 盐酸盐

Database IDs

• CAS Number: 62-68-0
• MDL Number: MFCD00055151
• PubChem SID: 24278177; 162092583
• PubChem CID: 65341

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4307017
• LogD (pH = 7.4): 4.042275
• Log P: 5.6110907
• Molar Refractivity: 107.903 cm^3
• Polarizability: 42.511787 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 122-123°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere; Room Temperature (15-30°C)
• Storage Warning: Store in Freezer
• RTECS: YV7175000
• German water hazard class: 3
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Pharmacology Properties

• Target: Others
• Gene Information: human ... NOS1(4842), NOS2(4843), NOS2B(201288), NOS2C(645740), NOS3(4846)

Product Information

• Purity: ≥95%; 99%
• Salt Data: hydrochloride

DETAILS

MP Biomedicals - 02159202

Hydrochloride
Purity: 99%
Inhibits cytochrome P^450 .

Sigma Aldrich - P1061

Biochem/physiol Actions
阻断格列本脲敏感 K+ 通道。抑制神经元性一氧化氮合成酶和细胞色素 P450

Toronto Research Chemicals - S550000

Cytochrome P-459 inhibitor; blocks glibenclamide-sensitive K+ channels; inhibits neuronal nitric oxide synthetase; stimulates endothelial cell prostacyclin while inhibiting platelet thromboxane synthesis.

REFERENCES

• Boeynaems, J.M., et al.: Prostaglandins Leukotrienes Med., 25, 123 (1986)
• Khan, S., et al.: Biochem. Pharmacol., 45, 439 (1986)
• Salvemini, D., et al.: Br. J. Pharmacol., 108, 162 (1986)
• Satoh, T., et al.: J. Clin. Invest., 91, 409 (1993)