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22168-73-6

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Basic Information
CAS No.: 22168-73-6
Name: 8-(1,2-Dimethylheptyl)-1,3,4,5-tetrahydro-2,5,5-trimethyl-2H-[1]benzopyrano[4,3-c]pyridin-10-ol
Article Data: 2
Molecular Structure:
Molecular Structure of 22168-73-6 (8-(1,2-Dimethylheptyl)-1,3,4,5-tetrahydro-2,5,5-trimethyl-2H-[1]benzopyrano[4,3-c]pyridin-10-ol)
Formula: C24H37NO2
Molecular Weight: 371.563
Synonyms: 8-(1,2-Dimethylheptyl)-1,3,4,5-tetrahydro-2,5,5-trimethyl-2H-[1]benzopyrano[4,3-c]pyridin-10-ol;
Density: 1.062 g/cm3
Boiling Point: 491.122 °C at 760 mmHg
Flash Point: 250.822 °C
PSA: 32.70000
LogP: 5.91010
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Specification

The 2H-[1]Benzopyrano[4,3-c]pyridin-10-ol,8-(1,2-dimethylheptyl)-1,3,4,5-tetrahydro-2,5,5-trimethyl-, with the CAS registry number 22168-73-6, is also known as 5H-(1)Benzopyrano(4,3-c)pyridine, 1,2,3,4-tetrahydro-5,5-dimethyl-8-
(1,2-dimethylheptyl)-10-hydroxy-2-methyl-. It belongs to the classification code of Drug / Therapeutic Agent. This chemical's molecular formula is C24H37NO2 and molecular weight is 371.28. What's more, its systematic name is called 2,5,5-Trimethyl-8-(3-methyl-2-octanyl)-1,3,4,5-tetrahydro-2H-chromeno[4,3-c]pyridin-10-ol.

Physical properties about 2H-[1]Benzopyrano[4,3-c]pyridin-10-ol,8-(1,2-dimethylheptyl)-1,3,4,5-tetrahydro-2,5,5-trimethyl- are: (1)ACD/LogP: 6.96; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.45; (4)ACD/LogD (pH 7.4): 6.15; (5)ACD/BCF (pH 5.5): 353.36; (6)ACD/BCF (pH 7.4): 17574.12; (7)ACD/KOC (pH 5.5): 448.57; (8)ACD/KOC (pH 7.4): 22309.50; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 32.7 Å2; (13)Index of Refraction: 1.557; (14)Molar Refractivity: 112.57 cm3; (15)Molar Volume: 349.748 cm3; (16)Surface Tension: 43.18dyne/cm; (17)Density: 1.062 g/cm3; (18)Flash Point: 250.822 °C; (19)Enthalpy of Vaporization: 78.658 kJ/mol; (20)Boiling Point: 491.122 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Oc2cc(cc1OC(C\3=C(/c12)CN(CC/3)C)(C)C)C(C)C(C)CCCCC
(2) InChI: InChI=1S/C24H37NO2/c1-7-8-9-10-16(2)17(3)18-13-21(26)23-19-15-25(6)12-11-20(19)24(4,5)27-22(23)14-18/h13-14,16-17,26H,7-12,15H2,1-6H3
(3) InChIKey: HOQSLFZFFMMYMC-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 22mg/kg (22mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: ATAXIA

BEHAVIORAL: IRRITABILITY		 Journal of Medicinal Chemistry. Vol. 19, Pg. 445, 1976.