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| CAS No.: | 82-02-0 |
|---|---|
| Name: | KHELLIN |
| Molecular Structure: | |
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| Formula: | C14H12 O5 |
| Molecular Weight: | 260.246 |
| Synonyms: | 4,9-Dimethoxy-7-methyl-5-oxo-1,8-dioxabenz[f]indene;4,9-Dimethoxy-7-methyl-5-oxofuro[3,2-g]-1,2-chromene;4,9-Dimethoxy-7-methyl-5-oxofuro[3,2-g][1]benzopyran;4,9-Dimethoxy-7-methyl-5H-furo[3,2-g][1]benzopyran-5-one;5,8-Dimethoxy-2-methyl-4',5'-furano-6,7-chromone;5,8-Dimethoxy-2-methyl-4',5'-furo-6,7-chromone;5,8-Dimethoxy-2-methyl-6,7-furanochromone; Amicardien; Amicardine; Amikellin;Ammipuran; Ammispasmin; Ammivin; Ammivisnagen; Benecardin; Benekardin;Cardio-khellin; Corafurone; Coronin; Eskel; Gynokhellan; Gynokhellin; Hkelfren;Kalangin; Kelamin; Kelicor; Kelicorin; Kellosal; Keloid; Khelfren; Khelisem;Khellin; Khelline I; Khelloyd; Lynamine; Medekellin; Methafrone; NSC 25509; NSC37744; NSC 8519; Norkel; Simeskellina; Vasokellina; Visammin; Viscardan;Visnagalin; Visnagen |
| EINECS: | 201-392-8 |
| Density: | 1.301 g/cm3 |
| Melting Point: | 150-154°C |
| Boiling Point: | 482.1 °C at 760 mmHg |
| Flash Point: | 218.8 °C |
| Solubility: | 247.2g/L(25 oC) |
| Appearance: | light yellow crystalline |
| Hazard Symbols: |
 T
|
| Risk Codes: | 25-38 |
| Safety: | 36/37/39-45 |
| Transport Information: | UN 2811 6.1/PG 3 |
| PSA: | 61.81000 |
| LogP: | 2.86480 |
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Chemistry
Molecular Formula: C14H12O5
Molar mass: 260.2421 g/mol
EINECS: 201-392-8
Density: 1.301 g/cm3
Flash Point: 218.8 °C
Index of Refraction: 1.595
Boiling Point: 482.1 °C at 760 mmHg
Vapour Pressure: 1.88E-09 mmHg at 25°C
Melting point: 150-154°C
Storage temp: -20°C
Form: Crystalline
Color: Light yellow
Structure of Ammicardine (82-02-0):
XLogP3-AA: 2.3
H-Bond Donor: 0
H-Bond Acceptor: 5
Systematic Name of Ammicardine (82-02-0): 4,9-Dimethoxy-7-methyl-pyrano[3,2-f]benzofuran-5-one
SMILES: O=C/1c3c(O\C(=C\1)C)c(OC)c2occc2c3OC
InChI: InChI=1/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3
InChIKey: HSMPDPBYAYSOBC-UHFFFAOYAZ
Std. InChI: InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3
Std. InChIKey: HSMPDPBYAYSOBC-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | orl-rat LD50:68,800 µg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 11 (1961),915. | ||
| 2. | ipr-rat LD50:70 mg/kg | JDGRAX Journal of Drug Research. 9 (1-2),(1977),35. | ||
| 3. | ivn-rat LD50:34 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 11 (1961),848. | ||
| 4. | orl-mus LD50:50,800 µg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 11 (1961),915. | ||
| 5. | ipr-mus LD50:155 mg/kg | FRPSAX Farmaco, Edizione Scientifica. 13 (1958),561. | ||
| 6. | ivn-mus LD50:30,600 µg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 11 (1961),915. | ||
| 7. | ims-mus LD50:83 mg/kg | JDGRAX Journal of Drug Research. 9 (1-2),(1977),35. |
Consensus Reports
EPA Genetic Toxicology Program.
Safety Profile
Poison by ingestion, intraperitoneal, intramuscular, and intravenous routes. An experimental teratogen. Other experimental reproductive effects. When heated to decomposition it emits acrid smoke and irritating fumes. A vasodilator.
Hazard Codes: T.gif){kind=small}
Risk Statements:
23: Toxic by inhalation
24: Toxic in contact with skin
25: Toxic if swallowed
36: Irritating to the eyes
37: Irritating to the respiratory system
38: Irritating to the skin
Safety Statements:
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36: Wear suitable protective clothing
37: Wear suitable gloves
39: Wear eye/face protection
45: In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
Specification
Ammicardine (82-02-0) is a drug that is a barbiturate derivative, and also can be called khellin ; Amicardine ; 5H-Furo(3,2-g)(1)benzopyran-5-one, 4,9-dimethoxy-7-methyl- ; 4,9-Dimethoxy-7-methyl-5H-furo[3,2-g]-[1]benzopyran-5-one ;and 4,9-Dimethoxy-7-methyl-5-oxofuro[3,2-g][1]benzopyran .