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| CAS No.: | 14487-05-9 |
|---|---|
| Name: | Rifamycin O |
| Molecular Structure: | |
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| Formula: | C39H47NO14 |
| Molecular Weight: | 753.8 |
| Synonyms: | Aceticacid, [(1,2,6,9-tetrahydro-5,9,17,19,21-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,11-trioxo-2,7-(epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan-9-yl)oxy]-,g-lactone, 21-acetate (7CI);Rifomycin O (6CI);Spiro[1,3-dioxolane-2,9'(6'H)-[2,7](epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan]-1',4,6',11'(2'H)-tetrone,5',17',19',21'-tetrahydroxy-23'-methoxy-2',4',12',16',18',20',22'-heptamethyl-,21'-acetate (8CI);Spiro[1,3-dioxolane-2,9'(6'H)-[2,7](epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan],rifamycin deriv.;NSC 182391;Rifamycin O; |
| EINECS: | 238-493-1 |
| Density: | 1.366 g/cm3 |
| Melting Point: | 171°C (dec.) |
| Boiling Point: | 972.841 °C at 760 mmHg |
| Flash Point: | 542.155 °C |
| Appearance: | Yellow solid |
| PSA: | 213.45000 |
| LogP: | 3.50260 |
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Rifamycin B
- 14487-05-9
rifamycin O
| Conditions | Yield |
|---|---|
| With air Ambient temperature; | 80% |
- 13929-35-6
Rifamycin B
B
- 14487-05-9
rifamycin O
| Conditions | Yield |
|---|---|
| With ammonium persulfate In methanol; aq. phosphate buffer at 60℃; for 4h; Solvent; Reagent/catalyst; |
- 90-04-0
2-methoxy-phenylamine
- 14487-05-9
rifamycin O
- 51756-76-4
4-(2-methoxy-phenylimino)-1-oxo-1,4-dihydro-1,4-dideoxy-rifamycin
| Conditions | Yield |
|---|---|
| In methanol |
- 14487-05-9
rifamycin O
| Conditions | Yield |
|---|---|
| With toluene-4-sulfonic acid hydrazide In methanol |
- 14487-05-9
rifamycin O
- 52137-32-3
(16ξH)-16,17,18,19-tetrahydro-4-deoxy-rifamycin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: TsNHNH2 / methanol 2: H2 / Pd-C / ethyl acetate View Scheme |
| Conditions | Yield |
|---|---|
| Stage #1: 2-Amino-4-methylpyridine; rifamycin O In ethanol; water at 47℃; for 5h; Stage #2: With ascorbic acid In ethanol; water at 20℃; for 1h; Stage #3: With hydrogenchloride In ethanol; water at 20℃; for 0.5h; pH=2; | |
| In ethanol; water at 20 - 47℃; | |
| In water; isopropyl alcohol at 20℃; for 16h; Reagent/catalyst; Solvent; |
- 14487-05-9
rifamycin O
| Conditions | Yield |
|---|---|
| In aq. phosphate buffer; dimethyl sulfoxide at 60℃; for 1h; pH=7.5; pH-value; Temperature; |
- 14487-05-9
rifamycin O
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: ethanol / 4 h / 70 °C 2: manganese(IV) oxide / dichloromethane / 1 h / 40 °C 3: ascorbic acid / acetonitrile 4: trifluoroacetic acid / dichloromethane View Scheme |
- 14487-05-9
rifamycin O
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: ethanol / 4 h / 70 °C 2: manganese(IV) oxide / dichloromethane / 1 h / 40 °C 3: ascorbic acid / acetonitrile 4: acetonitrile / 1 h / 20 °C View Scheme |
- 14487-05-9
rifamycin O
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: ethanol / 4 h / 70 °C 2: manganese(IV) oxide / dichloromethane / 1 h / 40 °C 3: ascorbic acid / acetonitrile 4: acetonitrile / 3.5 h / 20 °C View Scheme |
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Specification
The Rifamycin O, with the CAS registry number 14487-05-9 and EINECS registry number 238-493-1, is also called Acetic acid, ((1,2,6,9-tetrahydro-5,9,17,19,21-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,11-trioxo-2,7-(epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-9-yl)oxy)-, gamma-lactone, 21-acetate. Its classification codes are Drug/Therapeutic Agent and Natural Product. And the molecular formula of the chemical is C39H47NO14.
The physical properties of Rifamycin O are as following: (1)ACD/LogP: 1.38; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 0.6; (4)ACD/LogD (pH 7.4): ; (5)ACD/BCF (pH 5.5): 1.09; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 22.18; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 15; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 213.45 Å2; (13)Index of Refraction: 1.607; (14)Molar Refractivity: 194.24 cm3; (15)Molar Volume: 561.9 cm3; (16)Polarizability: 77×10-24cm3; (17)Surface Tension: 63.2 dyne/cm; (18)Density: 1.36 g/cm3; (19)Flash Point: 542.2 °C; (20)Enthalpy of Vaporization: 148.48 kJ/mol; (21)Boiling Point: 972.8 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)O[C@@H]2[C@H](C)[C@@H](OC)\C=C\O[C@@]1(C)Oc4c(C1=O)c3C(/C=C(/NC(=O)C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H]2C)C(=O)c3c(O)c4C)C5OC(=O)CO5
(2)InChI: InChI=1/C40H49NO14/c1-17-11-10-12-18(2)38(49)41-25-15-24(39-51-16-27(43)54-39)28-29(34(25)47)33(46)22(6)36-30(28)37(48)40(8,55-36)52-14-13-26(50-9)19(3)35(53-23(7)42)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,24,26,31-32,35,39,44-46H,16H2,1-9H3,(H,41,49)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,24?,26-,31-,32+,35+,39?,40-/m0/s1
(3)InChIKey: WNKSQFVXBVOSDN-NPQOYZKFBW
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1gm/kg (1000mg/kg) | "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 2, Pg. 462, 1980. | |
| mouse | LD50 | intravenous | 1800mg/kg (1800mg/kg) | "Index of Antibiotics from Actinomycetes," Umezawa, H. et al., eds., Tokyo, Univ. of Tokyo Press, 1967Vol. -, Pg. 566, 1967. | |
| mouse | LD50 | subcutaneous | 3gm/kg (3000mg/kg) | "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 2, Pg. 462, 1980. |