Name: AT7867
SKU: 857531-00-1

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Basic Information

Molecular Structure:
CAS No.:	857531-00-1
Name:	AT7867

Formula:	C₂₀H₂₀ClN₃
Molecular Weight:	337.852
Synonyms:	4-(4-Chlorophenyl)-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine;CID11175137;DB07859;CHEMBL428462;
Density:	1.214 g/cm³
Boiling Point:	530.2 °C at 760 mmHg
Flash Point:	274.5 °C
PSA:	40.71000
LogP:	4.72840

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Specification

The AT 7867 with CAS registry number of 857531-00-1 is also known as CID11175137. The IUPAC name is 4-(4-Chlorophenyl)-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine. In addition, the formula is C₂₀H₂₀ClN₃ and the molecular weight is 337.85.

Physical properties about AT 7867 are: (1)ACD/LogP: 4.22; (2)ACD/LogD (pH 5.5): 1.12; (3)ACD/LogD (pH 7.4): 1.5; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1.83; (6)ACD/KOC (pH 5.5): 3.78; (7)ACD/KOC (pH 7.4): 9.11; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.616; (12)Molar Refractivity: 97.21 cm³; (13)Molar Volume: 278 cm³; (14)Surface Tension: 52.1 dyne/cm; (15)Density: 1.214 g/cm³; (16)Flash Point: 274.5 °C; (17)Enthalpy of Vaporization: 80.55 kJ/mol; (18)Boiling Point: 530.2 °C at 760 mmHg; (19)Vapour Pressure: 2.51E-11 mmHg at 25 °C

You can still convert the following datas into molecular structure:
1. SMILES: Clc1ccc(cc1)C4(c3ccc(c2cnnc2)cc3)CCNCC4
2. InChI: InChI=1/C20H20ClN3/c21-19-7-5-18(6-8-19)20(9-11-22-12-10-20)17-3-1-15(2-4-17)16-13-23-24-14-16/h1-8,13-14,22H,9-12H2,(H,23,24)
3. InChIKey: LZMOSYUFVYJEPY-UHFFFAOYAB
4. Std. InChI: InChI=1S/C20H20ClN3/c21-19-7-5-18(6-8-19)20(9-11-22-12-10-20)17-3-1-15(2-4-17)16-13-23-24-14-16/h1-8,13-14,22H,9-12H2,(H,23,24)
5. Std. InChIKey: LZMOSYUFVYJEPY-UHFFFAOYSA-N