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| CAS No.: | 1415-73-2 |
|---|---|
| Name: | Aloin |
| Molecular Structure: | |
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| Formula: | C21H22O9 |
| Molecular Weight: | 418.4 |
| Synonyms: | 9(10H)-Anthracenone,10-b-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, (S)-;Anthrone,10-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)- (6CI,7CI);Barbaloin (8CI);Aloin A;Barbaloin A;NSC 407305; |
| EINECS: | 215-808-0 |
| Density: | 1.647 g/cm3 |
| Melting Point: | 148-149oC |
| Boiling Point: | 752.6 ºC at 760 mmHg |
| Flash Point: | 268 ºC |
| Appearance: | yellow powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 167.91000 |
| LogP: | -0.89120 |
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Specification
The Aloin, with the CAS registry number 1415-73-2, has the IUPAC name of (10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one. Being a kind of lemon yellow crystalline powder, it is stable and sensitive to light while incompatible with bases, and strong oxidizing agents. Besides, its product categories are including Natural Plant Extract.
The characteristics of this chemical are as follows: (1)ACD/LogP: 1.86; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.84; (4)ACD/LogD (pH 7.4): 1.22; (5)ACD/BCF (pH 5.5): 14.72; (6)ACD/BCF (pH 7.4): 3.46; (7)ACD/KOC (pH 5.5): 236.44; (8)ACD/KOC (pH 7.4): 55.61; (9)#H bond acceptors: 9; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 90.91; (13)Index of Refraction: 1.74; (14)Molar Refractivity: 102.46 cm3; (15)Molar Volume: 253.9 cm3; (16)Polarizability: 40.61×10-24 cm3; (17)Surface Tension: 99.7 dyne/cm; (18)Density: 1.647 g/cm3; (19)Flash Point: 268 °C; (20)Enthalpy of Vaporization: 115.09 kJ/mol; (21)Boiling Point: 752.6 °C at 760 mmHg; (22)Vapour Pressure: 8.48E-24 mmHg at 25°C; (23)Exact Mass: 418.126382; (24)MonoIsotopic Mass: 418.126382; (25)Topological Polar Surface Area: 168; (26)Heavy Atom Count: 30; (27)Complexity: 630.
When you are dealing with this chemical, you should be very cautious. For being a kind of chemical irritating to eyes, respiratory system and skin, it may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing, and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2C4C(C(C(C(O4)CO)O)O)O)CO)O
(2)Isomeric SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3[C@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O
(3)InChI: InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1
(4)InChIKey: AFHJQYHRLPMKHU-OSYMLPPYSA-N
Below are the toxicity information of this chemical:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| cat | LDLo | oral | 500mg/kg (500mg/kg) | "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1298, 1935. | |
| mouse | LD50 | intravenous | 200mg/kg (200mg/kg) | "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 8(2), Pg. 314, 1982. | |
| pigeon | LDLo | subcutaneous | 200mg/kg (200mg/kg) | "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1298, 1935. | |
| rabbit | LDLo | subcutaneous | 200mg/kg (200mg/kg) | "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1298, 1935. |