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| CAS No.: | 99665-00-6 |
|---|---|
| Name: | Flomoxef |
| Molecular Structure: | |
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| Formula: | C15H18F2N6O7S2 |
| Molecular Weight: | 496.473 |
| Synonyms: | 5-Oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,7-[[[(difluoromethyl)thio]acetyl]amino]-3-[[[1-(2-hydroxyethyl)-1H-tetrazol-5-yl]thio]methyl]-7-methoxy-8-oxo-,(6R,7R)- (9CI);5-Oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[[(difluoromethyl)thio]acetyl]amino]-3-[[[1-(2-hydroxyethyl)-1H-tetrazol-5-yl]thio]methyl]-7-methoxy-8-oxo-,(6R-cis)-;FMOX; |
| Density: | 1.856 g/cm3 |
| Melting Point: | 29-31°C(lit.) |
| Boiling Point: | 232-233°C(lit.) |
| Flash Point: | >230°F |
| Hazard Symbols: |
 Xi
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| Risk Codes: | R37/38; R41; R36/37/38 |
| PSA: | 219.60000 |
| LogP: | -0.96180 |
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Specification
The Flomoxef, with the CAS registry number 99665-00-6, is also known as (-)-(6R,7R)-7-(2-((Difluoromethyl)thio)acetamido)-3-(((1-(2-hydroxyethyl)-1H-tetrazol-5-yl)thio)methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid. This chemical's molecular formula is C15H18F2N6O7S2 and formula weight is 496.47. What's more, both its IUPAC name and systematic name are the same which is called (6R,7R)-7-[[2-(Difluoromethylsulfanyl)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid. This chemical is classification code is Antibacterials.
Physical properties about this chemical are: (1)ACD/LogP: 1.04; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.19; (4)ACD/LogD (pH 7.4): -2.56; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 13; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 188.81 Å2; (13)Index of Refraction: 1.731; (14)Molar Refractivity: 106.9 cm3; (15)Molar Volume: 267.4 cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N1/C(=C(\CO[C@@H]1[C@]2(OC)NC(=O)CSC(F)F)CSc3nnnn3CCO)C(=O)O
(2)InChI: InChI=1/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27)/t12-,15+/m1/s1
(3)InChIKey: UHRBTBZOWWGKMK-DOMZBBRYBP