2-[4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]phenyl]-2,2-dimethylacetic acid methyl ester supplier

Name
Methyl-4-4(4-hydroxy diphenyl-methyl)-piperidine-1-oxobutyl-2-2-dimethyl phenyl
EINECS 691-722-0
CAS No. 154477-55-1
Article Data23
CAS DataBase
Density 1.132 g/cm³
Solubility
Melting Point
Formula C₃₃H₃₉NO₄
Boiling Point 657.185 °C at 760 mmHg
Molecular Weight 513.677
Flash Point 351.253 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4-[4-(4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-a,a-dimethylbenzeneacetic acid methyl ester;Methyl4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-a,a-dimethylphenylacetate;Methyl4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-a,a-dimethylbenzeneacetate;
PSA 66.84000
LogP 5.68610

2-[4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]phenyl]-2,2-dimethylacetic acid methyl ester Specification

The systematic name name of 2-[4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]phenyl]-2,2-dimethylacetic acid methyl ester is Methyl 2-[4-(4-{4-[hydroxy(diphenyl)methyl]piperidin-1-yl}butanoyl)phenyl]-2-methylpropanoate. With the CAS registry number 154477-55-1, it is also named as Benzeneacetic acid,4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-a,a-dimethyl-, methyl ester. The product's molecular formula is C₃₃H₃₉NO₄ and its molecular weight is 513.67. In addition, it is used as the intermediate of fexofenadine hydrochloride.

The other characteristics of 2-[4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]phenyl]-2,2-dimethylacetic acid methyl ester can be summarized as: (1)ACD/LogP: 4.90 ; (2)# of Rule of 5 Violations: 1 ; (3)H bond acceptors: 5 ; (4)H bond donors: 1 ; (5)Freely Rotating Bonds: 12 ; (6)Index of Refraction: 1.573 ; (7)Molar Refractivity: 149.65 cm³ ; (8)Molar Volume: 453.949 cm³ ; (9)Surface Tension: 46.534 dyne/cm ; (10)Density: 1.132 g/cm³ ; (11)Flash Point: 351.253 °C ; (12)Enthalpy of Vaporization: 101.664 kJ/mol ; (13)Boiling Point: 657.185 °C at 760 mmHg ; (14)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(OC)C(c1ccc(cc1)C(=O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4)(C)C;
(2)InChI:InChI=1/C33H39NO4/c1-32(2,31(36)38-3)26-18-16-25(17-19-26)30(35)15-10-22-34-23-20-29(21-24-34)33(37,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29,37H,10,15,20-24H2,1-3H3;
(3)InChIKey:PGQMZSGBFIPEKX-UHFFFAOYAV;
(4)Std. InChI:InChI=1S/C33H39NO4/c1-32(2,31(36)38-3)26-18-16-25(17-19-26)30(35)15-10-22-34-23-20-29(21-24-34)33(37,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29,37H,10,15,20-24H2,1-3H3;
(5)Std. InChIKey:PGQMZSGBFIPEKX-UHFFFAOYSA-N.

Product Name

Methyl-4-4(4-hydroxy diphenyl-methyl)-piperidine-1-oxobutyl-2-2-dimethyl phenyl

2-[4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]phenyl]-2,2-dimethylacetic acid methyl ester Specification

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