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| CAS No.: | 157605-25-9 |
|---|---|
| Name: | alatrofloxacin |
| Molecular Structure: | |
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| Formula: | C27H29F3N6O8S |
| Molecular Weight: | 654.6148 |
| Synonyms: | L-Alaninamide, L-alanyl-N-(3-(6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5,8-dihydro-5-oxo-1,8-naphthridin-2-yl)-3-azabicyclo(3.1.0)hex-6-yl)-, (1alpha,5alpha,6alpha)-, monomethanesulfonate;7-[(1R,5S)-6-[[(1S)-1-[[(2S)-2-aminopropanoyl]carbamoyl]ethyl]amino]-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid; methanesulfonic acid;7-[(1R,5S)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid; methanesulfonic acid;CP 116,517-27;Alatrofloxacin mesylate [USAN];Alatrofloxacin mesylate (USAN);CP 116,517;Alatrofloxacin mesylate;L-Alanyl-N-(3-(6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5,8-dihydro-5-oxo-1,8-naphthridin-2-yl)-3-azabicyclo(3.1.0)hex-6-yl)-L-alaninamide (1alpha,5alpha,6alpha)-, monomethanesulfonate; |
| Boiling Point: | 970.6 °C at 760 mmHg |
| Flash Point: | 540.8 °C |
| PSA: | 222.40000 |
| LogP: | 3.03580 |
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Specification
The Trovan-IV, with CAS registry number 157605-25-9, has the systematic name of L-alanyl-N-{(1R,5S,6s)-3-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]-3-azabicyclo[3.1.0]hex-6-yl}-L-alaninamide methanesulfonate (1:1). Besides this, it is also called alatrofloxacin. Its classification codes are Anti-Infective Agents and Antibacterial. And the chemical formula of this chemical is C27H29F3N6O8S.
Physical properties of Trovan-IV: (1)# of Rule of 5 Violations: 3; (2)ACD/LogD (pH 5.5): -4; (3)ACD/LogD (pH 7.4): -5; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 14; (9)#H bond donors: 6; (10)#Freely Rotating Bonds: 8; (11)Polar Surface Area: 220.71 Å2; (12)Flash Point: 540.8 °C; (13)Enthalpy of Vaporization: 148.12 kJ/mol; (14)Boiling Point: 970.6 °C at 760 mmHg; (15)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N[C@@H]1[C@H]2CN(C[C@@H]12)c3nc5c(cc3F)C(=O)C(=C/N5c4ccc(F)cc4F)\C(O)=O)[C@H](C)NC(=O)[C@H](C)N.CS(O)(=O)=O
(2)InChI: InChI=1/C26H25F3N6O5.CH4O3S/c1-10(30)24(37)31-11(2)25(38)32-20-14-7-34(8-15(14)20)23-18(29)6-13-21(36)16(26(39)40)9-35(22(13)33-23)19-4-3-12(27)5-17(19)28;1-5(2,3)4/h3-6,9-11,14-15,20H,7-8,30H2,1-2H3,(H,31,37)(H,32,38)(H,39,40);1H3,(H,2,3,4)/t10-,11-,14-,15+,20+;/m0./s1
(3)InChIKey: CYETUYYEVKNSHZ-LGOOQLFJBX
(4)Std. InChI: InChI=1S/C26H25F3N6O5.CH4O3S/c1-10(30)24(37)31-11(2)25(38)32-20-14-7-34(8-15(14)20)23-18(29)6-13-21(36)16(26(39)40)9-35(22(13)33-23)19-4-3-12(27)5-17(19)28;1-5(2,3)4/h3-6,9-11,14-15,20H,7-8,30H2,1-2H3,(H,31,37)(H,32,38)(H,39,40);1H3,(H,2,3,4)/t10-,11-,14-,15+,20+;/m0./s1
(5)Std. InChIKey: CYETUYYEVKNSHZ-LGOOQLFJSA-N