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76811-96-6

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Basic Information
CAS No.: 76811-96-6
Name: Ethyl 4-{4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl}-alpha,alpha-dimethylbenzeneacetate hydrochloride
Article Data: 6
Molecular Structure:
Molecular Structure of 76811-96-6 (Ethyl 4-{4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl}-alpha,alpha-dimethylbenzeneacetate hydrochloride)
Formula: C34H42ClNO4
Molecular Weight: 564.165
Synonyms: Benzeneaceticacid, 4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-a,a-dimethyl-, ethyl ester, hydrochloride (9CI);Ethyl 4-{4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl}-alpha,alpha-dimethylbenzeneacetate hydrochloride;
Boiling Point: 686.1 °C at 760 mmHg
Flash Point: 368.8 °C
PSA: 66.84000
LogP: 6.87820
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  • Ethyl 4--alpha,alpha-dimethylbenzeneacetate hydrochloride

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    76811-96-6

    Ethyl 4--alpha,alpha-dimethylbenzeneacetate hydrochloride

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Specification

The systematic name of Ethyl 4-{4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl}-alpha,alpha-dimethylbenzeneacetate hydrochloride is ethyl 2-[4-(4-{4-[hydroxy(diphenyl)methyl]piperidin-1-yl}butanoyl)phenyl]-2-methylpropanoate hydrochloride (1:1). With the CAS registry number 76811-96-6, it is also named as 4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-a,a-dimethyl-benzeneacetic acid ethyl ester hydrochloride. In addition, its molecular formula is C34H42ClNO4 and its molecular weight is 564.15.

The other characteristics of Ethyl 4-{4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl}-alpha,alpha-dimethylbenzeneacetate hydrochloride can be summarized as: (1)ACD/LogP: 6.16; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 27; (6)ACD/BCF (pH 7.4): 378; (7)ACD/KOC (pH 5.5): 51; (8)ACD/KOC (pH 7.4): 713; (9)H bond acceptors: 5; (10)H bond donors: 1; (11)Freely Rotating Bonds: 13; (12)Nominal mass: 563; (13)Average mass: 564.1546; (14)Monoisotopic mass: 563.280237; (15)Polar Surface Area: 66.84 Å2; (16)Flash Point: 368.8 °C; (17)Enthalpy of Vaporization: 105.67 kJ/mol; (18)Boiling Point: 686.1 °C at 760 mmHg; (19)Vapour Pressure: 9.07E-20 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:Cl.CCOC(=O)C(C)(C)c1ccc(cc1)C(=O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4
(2)InChI:InChI=1/C34H41NO4.ClH/c1-4-39-32(37)33(2,3)27-19-17-26(18-20-27)31(36)16-11-23-35-24-21-30(22-25-35)34(38,28-12-7-5-8-13-28)29-14-9-6-10-15-29;/h5-10,12-15,17-20,30,38H,4,11,16,21-25H2,1-3H3;1H
(3)InChIKey:XAGIKTXVRKZQRW-UHFFFAOYAM
(4)Std. InChI:InChI=1S/C34H41NO4.ClH/c1-4-39-32(37)33(2,3)27-19-17-26(18-20-27)31(36)16-11-23-35-24-21-30(22-25-35)34(38,28-12-7-5-8-13-28)29-14-9-6-10-15-29;/h5-10,12-15,17-20,30,38H,4,11,16,21-25H2,1-3H3;1H
(5)Std. InChIKey:XAGIKTXVRKZQRW-UHFFFAOYSA-N