CAS No.1345973-49-0,AB-001 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1345973-49-0
Name:	AB-001
Article Data:	1

Formula:	C₂₄H₃₁NO
Molecular Weight:	349.516
Synonyms:	1-Pentyl-3-(adamant-1-oyl)indole;1-Adamantyl-(1-pentylindol-3-yl)methanone;
Density:	1.21 g/cm³
Boiling Point:	501.092 °C at 760 mmHg
Flash Point:	256.852 °C
PSA:	22.00000
LogP:	6.23060

Synthetic route

: 59529-21-4
1-pentyl-1H-indole

: 2094-72-6
1-Adamantanecarbonyl chloride

: 1345973-49-0
1-pentyl-N-tricyclo[3.3.1.1]dec-1-yl-1H-indole-3-carboxamide

Conditions

Conditions	Yield
Stage #1: 1-pentyl-1H-indole With dimethylaluminum chloride In hexane; dichloromethane at 0℃; Inert atmosphere; Stage #2: 1-Adamantanecarbonyl chloride In hexane; dichloromethane for 2h; Inert atmosphere;	86%

: 120-72-9
indole

: 1345973-49-0
1-pentyl-N-tricyclo[3.3.1.1]dec-1-yl-1H-indole-3-carboxamide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: sodium hydride / mineral oil; N,N-dimethyl-formamide / 0.17 h / 20 °C / Inert atmosphere 1.2: 0 - 20 °C / Inert atmosphere 2.1: dimethylaluminum chloride / dichloromethane; hexane / 0 °C / Inert atmosphere 2.2: 2 h / Inert atmosphere View Scheme

: 110-53-2
1-Bromopentane

: 1345973-49-0
1-pentyl-N-tricyclo[3.3.1.1]dec-1-yl-1H-indole-3-carboxamide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: sodium hydride / mineral oil; N,N-dimethyl-formamide / 0.17 h / 20 °C / Inert atmosphere 1.2: 0 - 20 °C / Inert atmosphere 2.1: dimethylaluminum chloride / dichloromethane; hexane / 0 °C / Inert atmosphere 2.2: 2 h / Inert atmosphere View Scheme

: 828-51-3
1-Adamantanecarboxylic acid

: 1345973-49-0
1-pentyl-N-tricyclo[3.3.1.1]dec-1-yl-1H-indole-3-carboxamide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 1 h / Inert atmosphere 2.1: dimethylaluminum chloride / dichloromethane; hexane / 0 °C / Inert atmosphere 2.2: 2 h / Inert atmosphere View Scheme

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Specification

The Methanone, (1-pentyl-1H-indol-3-yl)tricyclo[3.3.1.13,7]dec-1-yl-, with the CAS registry number 1345973-49-0, is also known as 1-Pentyl-3-(adamant-1-oyl)indole. It belongs to the product category of Research Chemical. This chemical's molecular formula is C₂₄H₃₁NO and molecular weight is 349.51. What's more, its systematic name is 1-Adamantyl-(1-pentylindol-3-yl)methanone. This chemical is a designer drug that was found as an ingredient in synthetic cannabis smoking blends in Ireland in 2010 and Hungary and Germany in 2011.

Physical properties of Methanone, (1-pentyl-1H-indol-3-yl)tricyclo[3.3.1.13,7]dec-1-yl- are: (1)ACD/LogP: 6.575; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.58; (4)ACD/LogD (pH 7.4): 6.58; (5)ACD/BCF (pH 5.5): 58465.30; (6)ACD/BCF (pH 7.4): 58465.30; (7)ACD/KOC (pH 5.5): 89893.19; (8)ACD/KOC (pH 7.4): 89893.19; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 22 Å²; (13)Index of Refraction: 1.652; (14)Molar Refractivity: 105.565 cm³; (15)Molar Volume: 288.812 cm³; (16)Polarizability: 41.849×10^-24cm³; (17)Surface Tension: 46.495 dyne/cm; (18)Density: 1.21 g/cm³; (19)Flash Point: 256.852 °C; (20)Enthalpy of Vaporization: 76.984 kJ/mol; (21)Boiling Point: 501.092 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCCCCn1cc(c2c1cccc2)C(=O)C34CC5CC(C3)CC(C5)C4
(2)Std. InChI: InChI=1S/C24H31NO/c1-2-3-6-9-25-16-21(20-7-4-5-8-22(20)25)23(26)24-13-17-10-18(14-24)12-19(11-17)15-24/h4-5,7-8,16-19H,2-3,6,9-15H2,1H3
(3)Std. InChIKey: SHWDYCMMUPPWQM-UHFFFAOYSA-N