Name: 1-[3-(4-tert-Butylbenzoyl)propyl]-4-hydroxypiperidine
SKU: 97928-18-2

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Basic Information

Molecular Structure:
CAS No.:	97928-18-2
Name:	1-[3-(4-tert-Butylbenzoyl)propyl]-4-hydroxypiperidine
Article Data:	4

Formula:	C₁₉H₂₉NO₂
Molecular Weight:	303.445
Synonyms:	1-[4-(1,1-Dimethylethyl)phenyl]-4-(4-hydroxypiperidin-1-yl)butan-1-one;
EINECS:	619-298-4
Density:	1.042 g/cm³
Melting Point:	70-73 °C
Boiling Point:	450.832 °C at 760 mmHg
Flash Point:	226.455 °C
Appearance:	Off-White Solid
Hazard Symbols:	Xi
Risk Codes:	36
Safety:	26
PSA:	40.54000
LogP:	3.34160

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Specification

The 1-[3-(4-tert-Butylbenzoyl)propyl]-4-hydroxypiperidine, with the CAS registry number 97928-18-2, is also known as 1-[4-(1,1-Dimethylethyl)phenyl]-4-(4-hydroxypiperidin-1-yl)butan-1-one. It belongs to the product categories of Aromatics; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals. This chemical is an organotin compound with the formula C₁₉H₂₉NO₂ and its molecular weight is 303.44. What's more, its systematic name is 4-(4-Hydroxy-1-piperidinyl)-1-[4-(2-methyl-2-propanyl)phenyl]-1-butanone. This chemical is used as Ebastine intermediate.

Physical properties of 1-[3-(4-tert-Butylbenzoyl)propyl]-4-hydroxypiperidine are: (1)ACD/LogP: 3.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.34; (4)ACD/LogD (pH 7.4): 1.92; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 8.77; (7)ACD/KOC (pH 5.5): 1.94; (8)ACD/KOC (pH 7.4): 74.80; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 40.54 Å²; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 90.161 cm³; (15)Molar Volume: 291.192 cm³; (16)Polarizability: 35.743×10^-24cm³; (17)Surface Tension: 40.8 dyne/cm; (18)Density: 1.042 g/cm³; (19)Flash Point: 226.455 °C; (20)Enthalpy of Vaporization: 74.796 kJ/mol; (21)Boiling Point: 450.832 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)c1ccc(cc1)C(=O)CCCN2CCC(O)CC2
(2)Std. InChI: InChI=1S/C19H29NO2/c1-19(2,3)16-8-6-15(7-9-16)18(22)5-4-12-20-13-10-17(21)11-14-20/h6-9,17,21H,4-5,10-14H2,1-3H3
(3)Std. InChIKey: HUFTWIJFTZKVMR-UHFFFAOYSA-N