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| CAS No.: | 751-97-3 |
|---|---|
| Name: | ROLITETRACYCLINE |
| Molecular Structure: | |
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| Formula: | C27H33 N3 O8 |
| Molecular Weight: | 527.574 |
| Synonyms: | 2-Naphthacenecarboxamide,4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-N-(1-pyrrolidinylmethyl)-(6CI,8CI); 2-Naphthacenecarboxamide,4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-N-(1-pyrrolidinylmethyl)-,[4S-(4a,4aa,5aa,6b,12aa)]-;4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-N-(1-pyrrolidinylmethyl)-2-naphthacenecarboxamide;Abricycline; Bristacin; N-(1-Pyrrolidinylmethyl)tetracycline;N-(Pyrrolidinomethyl)tetracycline; Pyrrolidinylmethyltetracycline; Reverin;Rolitetracycline; SQ 15659; Superciclin; Synotodecin; Syntetrin; Tetraverin;Transcycline; Velacycline |
| Density: | 1.542g/cm3 |
| Melting Point: | 163.5°C |
| Boiling Point: | 824.37°C at 760 mmHg |
| Flash Point: | 452.363°C |
| Solubility: | >20g/L(21 oC) |
| Hazard Symbols: | Xn |
| Risk Codes: | 22-36/37/38 |
| Safety: | Poison by intravenous route. Experimental teratogenic effects. Other experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx. |
| PSA: | 170.87000 |
| LogP: | 0.79860 |
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| Conditions | Yield |
|---|---|
| (Edukt 1: (4aS)-4c-Dimethylamino-3,6t,10,12,12a-pentahydroxy-6c-methyl-1,11-dioxo-(4ar,5ac,12ac)-1,4,4a,5,5a,6,11,12a-octahydro-naphthacen-2-carbonsaeure-amid); |
- Total:15 Page 1 of 1 1
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Chemistry
Product Name: Rolitetracycline (CAS NO.751-97-3)
Molecular Formula: C27H33N3O8
Molecular Weight: 527.57g/mol
Mol File: 751-97-3.mol
Einecs: 212-031-9
Boiling point: 735.9 °C at 760 mmHg
Flash Point: 398.9 °C
Density: 1.54 g/cm3
Surface Tension: 89.2 dyne/cm
Enthalpy of Vaporization: 112.7 kJ/mol
Vapour Pressure: 9.72E-23 mmHg at 25°C
XLogP3-AA: 0
H-Bond Donor: 6
H-Bond Acceptor: 11
Structure Descriptors of Rolitetracycline (CAS NO.751-97-3):
IUPAC Name: (2Z,4S,4aS,6S,12aS)-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-2-[hydroxy-(pyrrolidin-1-ylmethylamino)methylidene]-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione
Canonical SMILES: CC1(C2CC3C(C(=O)C(=C(NCN4CCCC4)O)C(=O)C3(C(=O)C2=C(C5=C1C=CC=C5O)O)O)N(C)C)O
Isomeric SMILES: C[C@@]1(C2C[C@H]3[C@@H](C(=O)/C(=C(\NCN4CCCC4)/O)/C(=O)[C@]3(C(=O)C2=C(C5=C1C=CC=C5O)O)O)N(C)C)O
InChI: InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,28,31-32,36-38H,4-5,9-12H2,1-3H3/b25-19-/t14?,15-,20-,26+,27-/m0/s1
InChIKey: YHDPWEWZPGTMMU-DLPVWNROSA-N
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | intravenous | 93mg/kg (93mg/kg) | Drugs in Japan Vol. 6, Pg. 914, 1982. | |
| mouse | LD50 | intraperitoneal | 225mg/kg (225mg/kg) | United States Patent Document. Vol. #3846486, | |
| mouse | LD50 | intravenous | 75mg/kg (75mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 9, Pg. 63, 1959. | |
| mouse | LD50 | oral | 1320mg/kg (1320mg/kg) | Journal of Pharmacy and Pharmacology. Vol. 16, Pg. 33, 1964. | |
| rabbit | LD50 | intravenous | 47mg/kg (47mg/kg) | Drugs in Japan Vol. 6, Pg. 914, 1982. |
Safety Profile
Poison by intravenous route. Experimental teratogenic effects. Other experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx.
Safety Information of Rolitetracycline (CAS NO.751-97-3):
Hazard Codes: Xn
Risk Statements: 22-36/37/38
22: Harmful if swallowed
36: Irritating to the eyes
37: Irritating to the respiratory system
38: Irritating to the skin
Safety Statements: 26-36
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36: Wear suitable protective clothing
Specification
Rolitetracycline ,its CAS NO. is 751-97-3,the synonyms is 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-N-(1-pyrrolidinylmethyl)-, (4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha))- ; 4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-N-(1-pyrrolidinylmethyl)-2-naphthacenecarboxamide ; Bristacin ; EINECS 212-031-9 ; N-(1-Pyrrolidinylmethyl)-tetracycline ; N-(Pyrrolidinomethyl)tetracycline ; Pirrolidinometil-tetraciclina ; Prm-TC ; Pyrrolidino-methyl-tetracycline ; Reverin ; Rolitetraciclina ; Rolitetracyclinum ; SQ 15,659 ; Superciclin ; Synotodecin ; Syntetrex ; Syntetrin ; Tetracycline, pyrrolidinomethyl- ; Transcycline ; UNII-GH9IW85221 ; Velacicline ; Velacycline ; n-Pyrrolidino-methyl-tetracycline .