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| CAS No.: | 473-98-3 |
|---|---|
| Name: | Betulin |
| Article Data: | 34 |
| Molecular Structure: | |
|
|
|
| Formula: | C30H50O2 |
| Molecular Weight: | 442.726 |
| Synonyms: | Lup-20(29)-ene-3b,28-diol(8CI);Lup-20(30)-ene-3b,28-diol (6CI);3aH-Cyclopenta[a]chrysene,lup-20(29)-ene-3,28-diol deriv.;(+)-Betulin;3,28-Dihydroxy-lupeol;3b,28-Dihydroxylup-20(29)-ene;Betuline;Betulinic alcohol;Betulinol;Betulol;NSC 4644;Trochol;Birch bark Extract; |
| EINECS: | 207-475-5 |
| Density: | 1.017 g/cm3 |
| Melting Point: | 256-257 °C(lit.) |
| Boiling Point: | 522.275 °C at 760mm Hg |
| Flash Point: | 210.873 °C |
| Appearance: | white crystalline powder |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 36/37-36-26 |
| PSA: | 40.46000 |
| LogP: | 6.99720 |
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| Conditions | Yield |
|---|---|
| With potassium hydroxide In ethanol for 2h; Heating; | 96% |
| With potassium hydroxide; ethanol In toluene for 2h; Heating / reflux; | 93% |
| With sodium hydroxide In tetrahydrofuran; methanol at 20℃; for 168000h; |
- 473-98-3
betulin
| Conditions | Yield |
|---|---|
| With montmorillonite K-10 In methanol at 40 - 50℃; for 2h; | 95% |
- 473-98-3
betulin
| Conditions | Yield |
|---|---|
| With sodium hydroxide In ethanol; toluene at 60℃; for 3h; | 94% |
| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride In tetrahydrofuran for 4h; Heating; | A 90% B 5% |
| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride In tetrahydrofuran for 5h; Reflux; Inert atmosphere; Sealed tube; | 90% |
| Multi-step reaction with 2 steps 1: 1 g / diethyl ether; CH2Cl2 / 0 °C 2: 0.65 g / LiAlH4 / tetrahydrofuran / 3 h / Heating View Scheme | |
| Multi-step reaction with 2 steps 2: LAH View Scheme |
| Conditions | Yield |
|---|---|
| With calcium hydroxide In methanol; chloroform for 24h; Ambient temperature; | A 10% B 89% |
| With magnesium methanolate In tetrahydrofuran; methanol for 72h; Ambient temperature; | A 14% B 81% |
| With sodium methylate In tetrahydrofuran; methanol for 48h; Ambient temperature; | A 53.1% B 43.4% |
- 2259-06-5, 25493-95-2
methyl betulinate
- 473-98-3
betulin
| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride In tetrahydrofuran at 10 - 20℃; | 76% |
| With lithium aluminium tetrahydride | |
| With lithium aluminium tetrahydride In tetrahydrofuran; diethyl ether for 3h; Heating; | |
| With lithium aluminium tetrahydride In tetrahydrofuran for 3h; Heating; | 0.65 g |
- 13159-28-9, 92594-07-5
betulinic aldehyde
- 292638-85-8
acrylic acid methyl ester
A
- 1228273-12-8
(R)-4-[3β-hydroxy-28-norlup-20(29)-en-17β-yl]-γ-butyrolactone
B
- 473-98-3
betulin
| Conditions | Yield |
|---|---|
| With samarium; 1,2-Diiodoethane; tert-butyl alcohol In tetrahydrofuran at 0℃; Inert atmosphere; | A 47% B n/a |
| Conditions | Yield |
|---|---|
| With sodium hydroxide; dihydrogen peroxide; L-Selectride 1.) THF, -20 deg C, min, 2.) THF, 1 h; Yield given. Multistep reaction. Yields of byproduct given; |
- 473-98-3
betulin
| Conditions | Yield |
|---|---|
| With tetrahydrofuran; lithium aluminium tetrahydride; diethyl ether |
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Specification
The CAS registry number of Betulin is 473-98-3. The IUPAC name is (3β)-lup-20(29)-ene-3,28-diol. Its EINECS registry number is 7-475-5. In addition, the molecular formula is C30H50O2 and the molecular weight is 442.7168. It belongs to the classes of Pentacyclic Triterpenes and Tri-Terpenoids. And it is an abundant naturally occurring triterpene. What's more, it can be converted to betulinic acid (the alcohol group replaced by a carboxylic acid group), which is biologically more active than betulin itself. It should be stored in a cool, ventilated and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 8.61; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.607; (4)ACD/LogD (pH 7.4): 8.607; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 1145754.5; (8)ACD/KOC (pH 7.4): 1145754.5; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 40.46 Å2; (13)Index of Refraction: 1.525; (14)Molar Refractivity: 133.301 cm3; (15)Molar Volume: 435.12 cm3; (16)Polarizability: 52.845 ×10-24cm3; (17)Surface Tension: 36.992 dyne/cm; (18)Density: 1.017 g/cm3; (19)Flash Point: 210.873 °C; (20)Enthalpy of Vaporization: 91.556 kJ/mol; (21)Boiling Point: 522.275 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin and harmful by inhalation, in contact with skin and if swallowed. During using it, you should wear suitable protective clothing and gloves. 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: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)CO
(2)InChI: InChI=1/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1
(3)InChIKey: FVWJYYTZTCVBKE-ROUWMTJPBQ