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Cas Database |
| Name |
Betulonic acid |
EINECS | N/A |
| CAS No. | 4481-62-3 | Density | 1.061 g/cm3 |
| PSA | 54.37000 | LogP | 7.29770 |
| Solubility | N/A | Melting Point |
253 °C |
| Formula | C30H46O3 | Boiling Point | 548.1 °C at 760 mmHg |
| Molecular Weight | 454.693 | Flash Point | 299.4 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | 24/25 | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Lup-20(29)-en-28-oic acid,3-oxo-;(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-1-Isopropenyl-5a,5b,8,8,11a-pentamethyl-9-oxo-eicosahydro-cyclopenta[a]chrysene-3a-carboxylic acid;Liquidambronic acid;Lup-20(29)-en-28-oic acid, 3-oxo-;3-Oxolup-20(29)-en-28-oic acid;3-Deoxy-3-oxo-betulinic acid;Liquidambaric acid; |
Article Data | 116 |
Betulonic acid Synthetic route
| Conditions | Yield |
|---|---|
| With sodium chlorite; sodium dihydrogen phosphate monohydrate; 2-methyl-but-2-ene In water; tert-butyl alcohol at 20℃; for 2h; Inert atmosphere; | 100% |
| With sodium chlorite; sodium dihydrogen phosphate monohydrate; 2-methyl-but-2-ene In water; tert-butyl alcohol at 20℃; for 2h; | 100% |
| With sodium chlorite; sodium dihydrogen phosphate monohydrate; 2-methyl-but-2-ene In water; tert-butyl alcohol at 20℃; for 2h; Inert atmosphere; | 100% |
- 4481-62-3
betulonic acid
| Conditions | Yield |
|---|---|
| With phosphoric acid In dichloromethane; water | 96% |
| Conditions | Yield |
|---|---|
| With pyridinium chlorochromate In chloroform for 2h; Ambient temperature; | 93% |
| With Jones reagent In dichloromethane; acetone at 20℃; for 0.25h; Cooling; | 93% |
| With Jones reagent In dichloromethane; acetone at 20℃; Cooling; | 93% |
| Conditions | Yield |
|---|---|
| Stage #1: betulin In acetone at 40℃; for 0.5h; Stage #2: With Jones reagent at -10℃; for 4h; Solvent; | 87.6% |
| With Jones reagent | 81.8% |
| With Jones reagent at 25℃; for 4h; Jones Oxidation; | 81% |
| Conditions | Yield |
|---|---|
| With Jones reagent In acetone at 0℃; for 2.25h; | A 6% B 86% |
| With Jones reagent In acetone at 0 - 20℃; for 3h; Inert atmosphere; | A 6% B 86% |
| With Jones reagent In acetone at 0 - 20℃; Inert atmosphere; | A n/a B 57% |
- 473-98-3
betulin
A
- 4439-98-9
betulonic aldehyde
B
- 13159-28-9, 92594-07-5
betulinic aldehyde
C
- 472-15-1
Betulinic acid
D
- 4481-62-3
betulonic acid
| Conditions | Yield |
|---|---|
| With dipyridinium dichromate In water; N,N-dimethyl-formamide | A 20% B 7% C 8% D 13% |
| Conditions | Yield |
|---|---|
| at 2℃; |
| Conditions | Yield |
|---|---|
| With sodium chlorite; sodium dihydrogenphosphate; dihydrogen peroxide In water; acetonitrile at 20℃; | 347 mg |
| With Jones reagent |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: NaOH / methanol; tetrahydrofuran / 168000 h / 20 °C 2: 4.8 g / Jones reagent / acetone / 7 h / 0 °C View Scheme |
Betulonic acid Specification
The Betulonic acid, with the cas registry number 4481-62-3, has the systematic name of 3-oxolup-20(29)-en-28-oic acid. And the molecular formula of the chemical is C30H46O3.
The characteristics of this chemical are as followings: (1)ACD/LogP: 8.36; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.43; (4)ACD/LogD (pH 7.4): 5.62; (5)ACD/BCF (pH 5.5): 154460.86; (6)ACD/BCF (pH 7.4): 2428.9; (7)ACD/KOC (pH 5.5): 97559.86; (8)ACD/KOC (pH 7.4): 1534.13; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.527; (14)Molar Refractivity: 131.71 cm3; (15)Molar Volume: 428.3 cm3; (16)Polarizability: 52.21×10-24cm3; (17)Surface Tension: 38.7 dyne/cm; (18)Density: 1.061 g/cm3; (19)Flash Point: 299.4 °C; (20)Enthalpy of Vaporization: 90.5 kJ/mol; (21)Boiling Point: 548.1 °C at 760 mmHg; (22)Vapour Pressure: 1.83E-13 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C5C(C)(C)[C@H]3[C@]([C@H]2CC[C@@H]1[C@@H]4[C@@](C(=O)O)(CC[C@@]1(C)[C@]2(C)CC3)CC[C@H]4C(=C)\C)(C)CC5
(2)InChI: InChI=1/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-22,24H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,24+,27-,28+,29+,30-/m0/s1
(3)InChIKey: SLJTWDNVZKIDAU-SVAFSPIFBG
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