2-Adamantone-5-carboxylic acid
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2-Adamantone-5-carboxylic acid
structure -
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CAS No:
56674-87-4
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Formula:
C10H14O3
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Chemical Name:
2-Adamantone-5-carboxylic acid
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CAS No:
Characteristics
54.4
0.7
1.4±0.1 g/cm3
169.5-171.0 °C(Solv: ethyl ether (60-29-7))
367.6°C at 760 mmHg
190.3±22.4 °C
1.592
Safety Information
IRRITANT
P261, P271, P304+P340, P312, P403+P233, P405, P501
H335
|Warning|H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 3 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
2-Adamantone-5-carboxylic acid Use and Manufacturing
To solution of 1.92 g (9.22 mmol) of methyl-2-adamantanone-5- carboxylate (prepared as in US20050245534) in THF (9 mL) and methanol (3 mL) was added 3 N aq. sodium hydroxide (6.15 mL, 18.4 mmol) and the resulting mixture was stirred at rt for 16 h. The mixture was concentrated to remove the methanol and THF and the resulting residue was cooled in an ice bath and 6N aq HC1 was added slowly until pH of mixture was ~1. After stirring for -30 min, solid was collected by filtration and rinsed with water and partially dried on filter. The resulting solid was then dissolved in dichloromethane (400 mL), dried over anhyd. magnesium sulfate, then filtered, concentrated and dried under vacuum to afford 1.50 g (84percent) of the title compound as a white solid. HPLC (condition B): retention time = 1.61 min. LCMS (condition B): m/z 193.3 +ve.
Computed Properties
Molecular Weight:194.23
XLogP3:0.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:194.094294304
Monoisotopic Mass:194.094294304
Topological Polar Surface Area:54.4
Heavy Atom Count:14
Complexity:303
Undefined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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