CAS No.4481-62-3,Betulonicacid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4481-62-3
Name:	Betulonicacid
Article Data:	116

Formula:	C₃₀H₄₆O₃
Molecular Weight:	454.693
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;
Density:	1.061 g/cm³
Melting Point:	253 °C
Boiling Point:	548.1 °C at 760 mmHg
Flash Point:	299.4 °C
Safety:	24/25
PSA:	54.37000
LogP:	7.29770

Synthetic route

: 4439-98-9
betulonic aldehyde

: 4481-62-3
betulonic acid

Conditions

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%

: cyclohexylammonium betulonate

: 4481-62-3
betulonic acid

Conditions

Conditions	Yield
With phosphoric acid In dichloromethane; water	96%

: 472-15-1
Betulinic acid

: 4481-62-3
betulonic acid

Conditions

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%

: 473-98-3
betulin

: 4481-62-3
betulonic acid

Conditions

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%

: 473-98-3
betulin

A: 4439-98-9
betulonic aldehyde

B: 4481-62-3
betulonic acid

Conditions

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

Conditions	Yield
With dipyridinium dichromate In water; N,N-dimethyl-formamide	A 20% B 7% C 8% D 13%

...Expand

: 473-98-3
betulin

: 64-19-7
acetic acid

CrO3: CrO3

A: 4439-98-9
betulonic aldehyde

B: 4481-62-3
betulonic acid

C acid C30H46O3: acid C30H46O3

Conditions

Conditions	Yield
at 2℃;

...Expand

: 110-86-1
pyridine

: 4439-98-9
betulonic aldehyde

KMnO4: KMnO4

: 4481-62-3
betulonic acid

...Expand

: 7020-34-0
betulone

: 4481-62-3
betulonic acid

Conditions

Conditions	Yield
With sodium chlorite; sodium dihydrogenphosphate; dihydrogen peroxide In water; acetonitrile at 20℃;	347 mg
With Jones reagent

: 1721-69-3
betulin diacetate

: 4481-62-3
betulonic acid

Conditions

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

Raw Materials

13159-28-9

7020-34-0

64-19-7

472-15-1

1721-69-3

110-86-1

473-98-3

Downstream Products

472-15-1

150840-33-8

174022-42-5

38736-77-5

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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