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CAS No.: | 67416-61-9 |
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Name: | 3-ACETYL-11-KETO-BETA-BOSWELLIC ACID |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C32H48O5 |
Molecular Weight: | 512.73 |
Synonyms: | 11-keto-b-boswellic acid acetate;3-Acetyl-11-keto-b-boswellicacid;3-O-Acetyl-11-keto-b-boswellic acid;3a-Acetoxy-11-oxo-12-ursen-24-oic acid;3a-Acetyl-11-keto-b-boswellic acid;AKBA;Acetyl-11-keto-b-boswellic acid;Acetyl-11-oxo-b-boswellic acid; |
Density: | 1.13 g/cm3 |
Melting Point: | 271℃ |
Boiling Point: | 600.3 °C at 760 mmHg |
Flash Point: | 184.4 °C |
Risk Codes: | 36/37/38 |
Safety: | 26 |
PSA: | 80.67000 |
LogP: | 6.83930 |
β-boswellic acid
11-keto-β-boswellic acid
3-O-acetyl-β-boswellic acid
acetic anhydride
acetyl-11-keto-beta-boswellic acid
Conditions | Yield |
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Stage #1: β-boswellic acid; 11-keto-β-boswellic acid; 3-O-acetyl-β-boswellic acid; acetic anhydride With pyridine at 20 - 65℃; for 3h; Stage #2: With chromium(VI) oxide; acetic anhydride In acetic acid at 40℃; for 2h; Product distribution / selectivity; |
acetyl-11-keto-beta-boswellic acid
2-(dimethylamino)ethyl chloride
Conditions | Yield |
---|---|
With sodium carbonate In acetone at 60℃; for 2h; Heating / reflux; | 45% |
acetyl-11-keto-beta-boswellic acid
Conditions | Yield |
---|---|
With thionyl chloride for 1h; Heating / reflux; |
2-amino-2-deoxyglucose
β-boswellic acid
11-keto-β-boswellic acid
3-O-acetyl-β-boswellic acid
acetyl-11-keto-beta-boswellic acid
Conditions | Yield |
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In methanol; water at 20℃; for 1h; Product distribution / selectivity; |
β-boswellic acid
11-keto-β-boswellic acid
3-O-acetyl-β-boswellic acid
acetyl-11-keto-beta-boswellic acid
D-(+)-glucosamine hydrochloride
Conditions | Yield |
---|---|
Stage #1: α-boswellic acid; 3-O-acetyl-α-boswellic acid; β-boswellic acid; 11-keto-β-boswellic acid; 3-O-acetyl-β-boswellic acid; acetyl-11-keto-beta-boswellic acid; D-(+)-glucosamine hydrochloride In methanol; water at 20℃; for 0.25h; Stage #2: With potassium hydroxide In methanol; water at 20℃; for 1.17h; Product distribution / selectivity; |
acetyl-11-keto-beta-boswellic acid
D-(+)-glucosamine hydrochloride
Conditions | Yield |
---|---|
Stage #1: acetyl-11-keto-beta-boswellic acid; D-(+)-glucosamine hydrochloride In methanol; water at 20℃; for 0.25h; Stage #2: With potassium hydroxide In methanol; water at 20℃; for 1.17h; Product distribution / selectivity; |
acetyl-11-keto-beta-boswellic acid
11-keto-β-boswellic acid
Conditions | Yield |
---|---|
With methanol; potassium hydroxide; water |
acetyl-11-keto-beta-boswellic acid
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: thionyl chloride / 1 h / Heating / reflux 2: ammonia / tetrahydrofuran / 1.08 h / 0 °C 3: thionyl chloride / 1,2-dichloro-ethane / 6 h / Heating / reflux View Scheme |
acetyl-11-keto-beta-boswellic acid
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: thionyl chloride / 1 h / Heating / reflux 2: ammonia / tetrahydrofuran / 1.08 h / 0 °C 3: sodium hypobromide / 1,4-dioxane; water / 2 h / 65 - 75 °C View Scheme |
acetyl-11-keto-beta-boswellic acid
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: thionyl chloride / 1 h / Heating / reflux 2: ammonia / tetrahydrofuran / 1.08 h / 0 °C 3: sodium hypobromide / water; acetone / 0.75 h / 70 - 75 °C View Scheme |
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The Acetyl-11-keto-beta-boswellic acid is an organic compound with the formula C32H48O5. The systematic name of this chemical is (3α)-3-(acetyloxy)-11-oxours-12-en-24-oic acid. With the CAS registry number 67416-61-9, it is also named as urs-12-en-24-oic acid, 3-(acetyloxy)-11-oxo-, (3α)-. The product's categories are Miscellaneous Natural Products; Pharmaceuticals. Besides, it should be stored at temperature of -20 °C.
Physical properties about Acetyl-11-keto-beta-boswellic acid are: (1)ACD/LogP: 8.00; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 6.76; (4)ACD/LogD (pH 7.4): 4.97; (5)ACD/BCF (pH 5.5): 40485.62; (6)ACD/BCF (pH 7.4): 663.88; (7)ACD/KOC (pH 5.5): 30680.92; (8)ACD/KOC (pH 7.4): 503.11; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 69.67 Å2; (13)Index of Refraction: 1.549; (14)Molar Refractivity: 143.22 cm3; (15)Molar Volume: 450.1 cm3; (16)Polarizability: 56.77×10-24cm3; (17)Surface Tension: 45.7 dyne/cm; (18)Density: 1.13 g/cm3; (19)Flash Point: 184.4 °C; (20)Enthalpy of Vaporization: 97.58 kJ/mol; (21)Boiling Point: 600.3 °C at 760 mmHg; (22)Vapour Pressure: 5.85E-16 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@]1(C)[C@H](OC(=O)C)CC[C@@]3(C)[C@H]1CC[C@]2([C@]5(/C(=C\C(=O)[C@@H]23)[C@@H]4[C@H]([C@@H](CC[C@]4(C)CC5)C)C)C)C
(2)InChI: InChI=1/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23-,24-,25+,26-,28-,29+,30-,31-,32-/m1/s1
(3)InChIKey: HMMGKOVEOFBCAU-BCDBGHSCBM
(4)Std. InChI: InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23-,24-,25+,26-,28-,29+,30-,31-,32-/m1/s1
(5)Std. InChIKey: HMMGKOVEOFBCAU-BCDBGHSCSA-N