Name: CHS-828
SKU: 200484-11-3

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Basic Information

Molecular Structure:
CAS No.:	200484-11-3
Name:	CHS-828
Article Data:	2

Formula:	C₁₉H₂₂ClN₅O
Molecular Weight:	371.87
Synonyms:	Guanidine, N-(6-(4-chlorophenoxy)hexyl)-N-cyano-N-4-pyridinyl-;2-[6-(4-chlorophenoxy)hexyl]-3-cyano-1-pyridin-4-yl-guanidine;CHS 828;N-(6-(4-Chlorophenoxy)hexyl)-N-cyano-N-4-pyridinylguanidine;
Density:	1.18 g/cm³
Boiling Point:	526.9 °C at 760 mmHg
Flash Point:	272.4 °C
Hazard Symbols:	T
Risk Codes:	25-36/37/38
Safety:	26-45
PSA:	82.33000
LogP:	4.80398

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Specification

The CHS-828 is an organic compound with the formula C₁₉H₂₂ClN₅O. The IUPAC name of this chemical is 2-[6-(4-chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine. With the CAS registry number 200484-11-3, it is also named as Guanidine, N-(6-(4-chlorophenoxy)hexyl)-N'-cyano-N''-4-pyridinyl-.

Physical properties about CHS-828 are: (1)ACD/LogP: 3.97; (2)ACD/LogD (pH 5.5): 2.54; (3)ACD/LogD (pH 7.4): 3.84; (4)ACD/BCF (pH 5.5): 22.91; (5)ACD/BCF (pH 7.4): 452.64; (6)ACD/KOC (pH 5.5): 128.71; (7)ACD/KOC (pH 7.4): 2543.06; (8)#H bond acceptors: 6; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 9; (11)Polar Surface Area: 64.75 Å²; (12)Index of Refraction: 1.587; (13)Molar Refractivity: 105.13 cm³; (14)Molar Volume: 312.7 cm³; (15)Polarizability: 41.67×10^-24cm³; (16)Surface Tension: 45.5 dyne/cm; (17)Density: 1.18 g/cm³; (18)Flash Point: 272.4 °C; (19)Enthalpy of Vaporization: 80.13 kJ/mol; (20)Boiling Point: 526.9 °C at 760 mmHg; (21)Vapour Pressure: 3.44E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc2ccc(OCCCCCC/N=C(/Nc1ccncc1)NC#N)cc2
(2)InChI: InChI=1/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)
(3)InChIKey: BOIPLTNGIAPDBY-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)
(5)Std. InChIKey: BOIPLTNGIAPDBY-UHFFFAOYSA-N