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| CAS No.: | 27220-59-3 |
|---|---|
| Name: | 8-butyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl butyrate |
| Molecular Structure: | |
|
|
|
| Formula: | C25H34 N2 O9 |
| Molecular Weight: | 506.61 |
| Synonyms: | 8-butyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl butyrate;antimycin A4 |
| Density: | 1.27g/cm3 |
| Boiling Point: | 744.9°Cat760mmHg |
| Flash Point: | 404.3°C |
| Hazard Symbols: | T |
| Risk Codes: | 23/24/25 |
| Safety: | Poison by subcutaneous, intravenous, and intraperitoneal routes. When heated to decomposition it emits toxic fumes of NOx. |
| PSA: | 164.31000 |
| LogP: | 3.67850 |
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Chemistry
Molecule structure of Antimycin A4 (CAS NO.27220-59-3):
IUPAC Name: [8-Butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate
Molecular Weight: 506.54546 g/mol
Molecular Formula: C25H34N2O9
Density: 1.27 g/cm3
Boiling Point: 744.9 °C at 760 mmHg
Flash Point: 404.3 °C
Index of Refraction: 1.552
Molar Refractivity: 127.43 cm3
Molar Volume: 398.3 cm3
Polarizability: 50.52×10-24 cm3
Surface Tension: 55.2 dyne/cm
Enthalpy of Vaporization: 112.44 kJ/mol
Vapour Pressure: 6.02E-23 mmHg at 25 °C
XLogP3-AA: 3.8
H-Bond Donor: 3
H-Bond Acceptor: 9
Rotatable Bond Count: 10
Tautomer Count: 14
Exact Mass: 506.226431
MonoIsotopic Mass: 506.226431
Topological Polar Surface Area: 157
Heavy Atom Count: 36
Complexity: 790
Canonical SMILES: CCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CCC
InChI: InChI=1S/C25H34N2O9/c1-5-7-10-17-22(36-19(29)9-6-2)15(4)35-25(33)20(14(3)34-24(17)32)27-23(31)16-11-8-12-18(21(16)30)26-13-28/h8,11-15,17,20,22,30H,5-7,9-10H2,1-4H3,(H,26,28)(H,27,31)
InChIKey: GYANSQKXOLFAFP-UHFFFAOYSA-N
EINECS: 248-343-7
Toxicity Data With Reference
| 1. | ipr-mus LD50:7600 µg/kg | 85FZAT Index of Antibiotics from Actinomycetes Umezawa, H., et al., eds.,Tokyo, Japan.: University of Tokyo Press,1967,146. | ||
| 2. | scu-mus LD50:25 mg/kg | 85FZAT Index of Antibiotics from Actinomycetes Umezawa, H., et al., eds.,Tokyo, Japan.: University of Tokyo Press,1967,146. | ||
| 3. | ivn-mus LD50:900 µg/kg | 85FZAT Index of Antibiotics from Actinomycetes Umezawa, H., et al., eds.,Tokyo, Japan.: University of Tokyo Press,1967,146. |
Safety Profile
RIDADR: 3172
HazardClass: 6.1(a)
PackingGroup: II
Poison by subcutaneous, intravenous, and intraperitoneal routes. When heated to decomposition it emits toxic fumes of NOx.
Specification
Antimycin A4 (CAS NO.27220-59-3) is also named as 8-Butyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-
dioxo-1,5-dioxonan-7-yl butyrate ; Butyric acid, N-ester with N-(7-butyl-8-hydroxy-4,9-dimethyl-2,6-dioxo-1,6-dioxonan-3-yl)-3-formamidosalicylamide . Antimycin A4 (CAS NO.27220-59-3) is highly toxic. It is flammable. It will produce toxic nitrogen oxide fumes when buring. So the storage environment should be ventilate, low-temperature and dry. Keep Antimycin A4 (CAS NO.27220-59-3) separate from raw materials of food.