Basic information
- Name:
Benzeneacetic acid, a-hydroxy-a-phenyl-,2-(dimethylamino)-1,1-dimethylethyl ester
- Superlist Name:
- Difemerine
- CAS No.:
80387-96-8
- Molecular Structure:
- Formula:
- C20H25NO3
- Molecular Weight:
- 327.42
- Synonyms:
- Difemerine;alpha-Hydroxy-alpha-phenylbenzeneacetic acid 2-(dimethylamino)-1,1-dimethylethyl ester;
- Density:
- 1.115 g/cm3
- Melting Point:
- 78 ºC
- Boiling Point:
- 400.3 ºC at 760 mmHg
- Flash Point:
- 195.9 ºC
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Specification
The IUPAC name of Difemerine is [2-(dimethylamino)-2-methylpropyl] 2-hydroxy-2,2-diphenylacetate. With the CAS registry number 80387-96-8, it is also named as alpha-Hydroxy-alpha-phenylbenzeneacetic acid 2-(dimethylamino)-1,1-dimethylethyl ester. The product's molecular formula is C20H25NO3 and its molecular weight is 327.42. It is an antimuscarinic.
The other characteristics of Difemerine can be summarized as: (1)ACD/LogP: 3.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.96; (4)ACD/LogD (pH 7.4): 2.42; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 18.36; (7)ACD/KOC (pH 5.5): 3.77; (8) ACD/KOC (pH 7.4): 109.04; (9)H bond acceptors: 4; (10)H bond donors: 1; (11)Freely Rotating Bonds: 8; (12)Polar Surface Area: 49.77 Å2; (13)Index of Refraction: 1.557; (14)Molar Refractivity: 94.56 cm3; (15)Molar Volume: 293.5 cm3; (16)Polarizability: 37.48×10-24cm3; (17)Surface Tension: 42.8 dyne/cm; (18)Density: 1.115 g/cm3; (19)Flash Point: 195.9 °C; (20)Melting point: 78 °C; (21)Enthalpy of Vaporization: 68.66 kJ/mol; (22)Boiling Point: 400.3 °C at 760 mmHg; (23)Vapour Pressure: 3.99E-07 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:OC(C(=O)OC(C)(C)CN(C)C)(c1ccccc1)c2ccccc2
(2)InChI:InChI=1/C20H25NO3/c1-19(2,15-21(3)4)24-18(22)20(23,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,23H,15H2,1-4H3
(3)InChIKey:WJIZVQNUJVMJAZ-UHFFFAOYAB
(4)Std. InChI:InChI=1S/C20H25NO3/c1-19(2,15-21(3)4)24-18(22)20(23,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,23H,15H2,1-4H3
(5)Std. InChIKey:WJIZVQNUJVMJAZ-UHFFFAOYSA-N