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| CAS No.: | 53696-74-5 |
|---|---|
| Name: | Armillarisin A |
| Molecular Structure: | |
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| Formula: | C12H10O5 |
| Molecular Weight: | 234.20 |
| Synonyms: | ArmillarisinA; |
| EINECS: | 215-749-0 |
| Density: | 1.477 g/cm3 |
| Melting Point: | 250-255 °C |
| Boiling Point: | 565.035 °C at 760 mmHg |
| Flash Point: | 227.248 °C |
| PSA: | 87.74000 |
| LogP: | 1.19350 |
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Chemistry
Molecular Structure of 2H-1-Benzopyran-2-one,3-acetyl-7-hydroxy-5-(hydroxymethyl)- (CAS NO.53696-74-5):
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IUPAC Name: 3-acetyl-7-hydroxy-5-(hydroxymethyl)chromen-2-one
Empirical Formula: C12H10O5
Molecular Weight: 234.2048
H bond acceptors: 5
H bond donors: 2
Freely Rotating Bonds: 4
Polar Surface Area: 61.83 Å2
Index of Refraction: 1.642
Molar Refractivity: 57.3 cm3
Molar Volume: 158.5 cm3
Surface Tension: 69.4 dyne/cm
Density: 1.476 g/cm3
Flash Point: 227.2 °C
Enthalpy of Vaporization: 89.3 kJ/mol
Boiling Point: 565 °C at 760 mmHg
Vapour Pressure: 1.32E-13 mmHg at 25°C
Melting Point: 250-255°C
InChI
InChI=1/C12H10O5/c1-6(14)9-4-10-7(5-13)2-8(15)3-11(10)17-12(9)16/h2-4,13,15H,5H2,1H3
Smiles
c12c(oc(=O)c(c2)C(C)=O)cc(O)cc1CO
Product Categories: Miscellaneous Natural Products
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 980mg/kg (980mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Yaoxue Xuebao. Acta Pharmaceutica Sinica. Pharmaceutical Journal. Vol. 16, Pg. 401, 1981. |
| mouse | LD50 | oral | > 5gm/kg (5000mg/kg) | Yaoxue Xuebao. Acta Pharmaceutica Sinica. Pharmaceutical Journal. Vol. 16, Pg. 401, 1981. |
Specification
2H-1-Benzopyran-2-one,3-acetyl-7-hydroxy-5-(hydroxymethyl)- , with CAS number of 53696-74-5, can be called 3-acetyl-5-hydroxymethyl-7-hydroxycoumarin ; 3-acetyl-7-hydroxy-5-(hydroxymethyl)-2h-1-benzopyran-2-on ; 3-acetyl-7-hydroxy-5-(hydroxymethyl)-2h-1-benzopyran-2-one ; 3-acetyl-5-hydroxylmethyl-7-hydroxycoumarin ; 3-acetyl-5-hydroxylmetyl-7-hydroxycoumarin ; armillarisin a ; armillarisinum a ; armillarisinum .