Carbenoxolone supplier | CasNO.5697-56-3

Name
Carbenoxolone
EINECS 227-174-2
CAS No. 5697-56-3
Article Data10
CAS DataBase
Density 1.2 g/cm³
Solubility 6.621mg/L(24 oC)
Melting Point 291-294 °C
Formula C₃₄H₅₀O₇
Boiling Point 687.4 °C at 760 mmHg
Molecular Weight 570.767
Flash Point 211.6 °C
Transport Information
Appearance White crystalline powder
Safety
Risk Codes R36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms Olean-12-en-30-oicacid, 3b-hydroxy-11-oxo-, hydrogensuccinate (7CI,8CI);Olean-12-en-30-oic acid, 3b-hydroxy-11-oxo-, succinate (6CI);3-O-(b-Carboxypropionyl)-11-oxo-18b-olean-12-en-30-oic acid;3b-Hydroxy-11-oxoolean-12-en-30-oicacid hydrogen succinate;Biogastrone;Glycyrrhetinic acidhydrogen succinate;
PSA 117.97000
LogP 6.82830

Carbenoxolone Consensus Reports

Reported in EPA TSCA Inventory.

Carbenoxolone Specification

The CAS registry number of Biogastrone is 5697-56-3. Its EINECS registry number is 227-174-2. The IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid. In addition, the molecular formula is C₃₄H₅₀O₇ and the molecular weight is 570.76. It is an agent derived from licorice root. And it is used for the treatment of digestive tract ulcers, especially in the stomach. What's more, it should be stored in sealed container, and put in a cool and dry place.

Physical properties about Biogastrone are: (1)ACD/LogP: 7.08; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 5.1; (4)ACD/LogD (pH 7.4): 2.39; (5)ACD/BCF (pH 5.5): 1465.07; (6)ACD/BCF (pH 7.4): 2.89; (7)ACD/KOC (pH 5.5): 1749.17; (8)ACD/KOC (pH 7.4): 3.45; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 95.97 Å²; (13)Index of Refraction: 1.561; (14)Molar Refractivity: 154.18 cm³; (15)Molar Volume: 475.4 cm³; (16)Polarizability: 61.12 ×10^-24cm³; (17)Surface Tension: 51.4 dyne/cm; (18)Density: 1.2 g/cm³; (19)Flash Point: 211.6 °C; (20)Enthalpy of Vaporization: 109.83 kJ/mol; (21)Boiling Point: 687.4 °C at 760 mmHg; (22)Vapour Pressure: 1.06E-20 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCC(=O)O[C@H]4CC[C@@]3([C@H]5C(=O)/C=C2/[C@@H]1C[C@](C(=O)O)(C)CC[C@]1(C)CC[C@]2([C@@]5(CC[C@H]3C4(C)C)C)C)C
(2)InChI: InChI=1/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1
(3)InChIKey: OBZHEBDUNPOCJG-WBXJDKIVBR

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD50	intravenous	371mg/kg (371mg/kg)		Oyo Yakuri. Pharmacometrics. Vol. 19, Pg. 323, 1980.
dog	LD50	subcutaneous	1060mg/kg (1060mg/kg)		Oyo Yakuri. Pharmacometrics. Vol. 19, Pg. 323, 1980.
man	TDLo	oral	120mg/kg/56D- (120mg/kg)	PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE) BEHAVIORAL: MUSCLE WEAKNESS	British Medical Journal. Vol. 2, Pg. 150, 1976.
mouse	LD50	intravenous	290mg/kg (290mg/kg)		United States Patent Document. Vol. #4363816,
mouse	LD50	oral	1400mg/kg (1400mg/kg)		United States Patent Document. Vol. #4224327,
rat	LD50	intraperitoneal	128mg/kg (128mg/kg)		Oyo Yakuri. Pharmacometrics. Vol. 19, Pg. 323, 1980.
rat	LD50	oral	2450mg/kg (2450mg/kg)		Oyo Yakuri. Pharmacometrics. Vol. 19, Pg. 323, 1980.
rat	LD50	subcutaneous	1720mg/kg (1720mg/kg)		Oyo Yakuri. Pharmacometrics. Vol. 19, Pg. 323, 1980.

Product Name

Carbenoxolone

Carbenoxolone Consensus Reports

Carbenoxolone Specification

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