Basic information
- Name:
Benzamide,3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)-
- Superlist Name:
- Roflumilast
- CAS No.:
162401-32-3
- Molecular Structure:
- Formula:
- C17H14Cl2F2N2O3
- Molecular Weight:
- 403.21
- Synonyms:
- B 9302-107;BY 217;BYK 20869;Daxas;3-(Cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)benzamide;
- Density:
- 1.471 g/cm3
- Melting Point:
- 158 °C
- Boiling Point:
- 430.6 °C at 760 mmHg
- Flash Point:
- 214.2 °C
- Appearance:
- Crystalline solid
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Specification
The IUPAC name of Roflumilast is 3-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)benzamide. With the CAS registry number 162401-32-3, it is also named as Benzamide, 3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)-. The product's categories are All Inhibitors; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals. It is crystalline solid which is a drug which acts as a selective, long-acting inhibitor of the enzyme PDE-4.
The other characteristics of this product can be summarized as: (1)ACD/LogP4.24: ; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.24; (4)ACD/LogD (pH 7.4): 4.24; (5)ACD/BCF (pH 5.5): 975.07; (6)ACD/BCF (pH 7.4): 983.7; (7)ACD/KOC (pH 5.5): 4786.84; (8)ACD/KOC (pH 7.4): 4829.22; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.599; (13)Molar Refractivity: 93.97 cm3; (14)Molar Volume: 274.8 cm3; (15)Polarizability: 37.25×10-24 cm3; (16)Surface Tension: 52.8 dyne/cm; (17)Enthalpy of Vaporization: 73.36 kJ/mol; (18)Vapour Pressure: 4.86E-09 mmHg at 25°C; (19)Rotatable Bond Count: 7; (20)Tautomer Count: 3; (21)Exact Mass: 402.034954; (22)MonoIsotopic Mass: 402.034954; (23)Topological Polar Surface Area: 60.4; (24)Heavy Atom Count: 26; (25)Complexity: 475.
Preparation of Roflumilast: It can be obtained by the following method:
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Uses of Roflumilast: It has antiinflammatory effects and is under development as an orally administered drug for the treatment of inflammatory conditions of the lungs such as asthma, and chronic obstructive pulmonary disease (COPD).
People can use the following data to convert to the molecule structure.
1. SMILES:Clc3c(N(OCC1CC1)C(=O)c2ccc(OC(F)F)cc2)c(Cl)cnc3
2. InChI:InChI=1/C17H14Cl2F2N2O3/c18-13-7-22-8-14(19)15(13)23(25-9-10-1-2-10)16(24)11-3-5-12(6-4-11)26-17(20)21/h3-8,10,17H,1-2,9H2
3. InChIKey:IWONQDOIPBAXGV-UHFFFAOYAH