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138199-71-0 structure

7H-Pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylicacid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, hydrate(2:1), (3S)-

CAS No.:138199-71-0
EINECS(EC#): 604-067-2
Molecular Weight:740.762
Molecular Formula:C36H42F2N6O9 (isomer)
1. Names and Identifiers
1.1 Synonyms

(-)-(s)-9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7h-pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, hemihydrate (-)-(s)-9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7h-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid hydrochloride (S)-(-)-Ofloxacine (s)-9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7h-pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid hydrate (2:1) (s)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-3,7-dihydro-2h-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid hydrate(2:1) 199l710 6GNT3Y5LMF 7h-pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, hydrate (2:1), (s)- 7h-pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-hydrate (2:1), (s)- 7H-Pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylicacid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, hydrate(2:1), (S)- AK163683 AN-31825 bis((2s)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0?,(1)(3)]trideca-5(13),6,8,11-tetraene-11-carboxylic acid) hydrate bis(levofloxacin) hydrate certified reference material CTK8E8458 D00588 DR003520 DTXSID60160533 Dynaquin I06-1689 J10056 KS-00000CM8 KS-1077 Levofloxacin (200 mg) levofloxacin (hydrate) levofloxacin (usan) levofloxacin [usan:usp:inn:ban:jan] levofloxacin [usan] LEVOFLOXACIN HCL levofloxacin hemihydrate levofloxacin hemihydrate, pharmaceutical secondary standard levofloxacin hydrate levofloxacin hydrate (jp17) levofloxacin hydrate(2:1) Levofloxacine LEVOFLOXACINH HYDROCHLORIDE LS-173016 lvfx MOLPORT-023-219-659 PL045343 RT-013574 rwj 25213 SC-24784 SCHEMBL1650602 ST24047488 ST51053196 SUIQUYDRLGGZOL-RCWTXCDDSA-N

1.2 Inchi
InChI=1S/2C18H20FN3O4.H2O/c2*1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21;/h2*7-8,10H,3-6,9H2,1-2H3,(H,24,25);1H2/t2*10-;/m00./s1
1.3 InChkey
SUIQUYDRLGGZOL-RCWTXCDDSA-N
1.4 Canonical Smiles
CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O.CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O.O
1.5 Isomers Smiles
C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O.C[C@H]1COC2=
C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O.O
2. 3D Conformer
3. Properties
3.1 Appearance
pale yellow solid
3.2 Density
1.48
3.3 Melting Point
214-216℃
3.4 Boiling Point
571.5°Cat760mmHg
3.5 Vapour
6.7E-14mmHg at 25°C
3.6 Flash Point
299.4°C
4. Safety and Handling
4.1 Hazard Codes
N
4.1 Risk Statements
50/53
4.2 Safety Statements
S24/25
4.3 Specification

The?(S)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid hydrate (2:1) ,?with cas registry number of 138199-71-0,?belongs to the categories of Chiral Reagents; Antibiotic Explorer; Inhibitors; Intermediates & Fine. It is called?Levofloxacin hydrate?. Its?systematic name is also called (3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid hydrate .

Physical properties of?(S)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid hydrate (2:1) are:?(1) ACD/LogP: 0.84 ; (2) # of Rule of 5 Violations: 0 ; (3) ACD/LogD (pH 5.5): -1.17 ; (4) ACD/LogD (pH 7.4): -1.41 ; (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: 7 ; (10) #H bond donors: 1 ; (11) #Freely Rotating Bonds: 2 ; (12) Flash Point: 299.4 °C ; (13) Enthalpy of Vaporization: 90.15 kJ/mol ; (14) Boiling Point: 571.5 °C at 760 mmHg ; (15) Vapour Pressure: 6.7E-14 mmHg at 25°C.

Uses of?(S)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid hydrate (2:1) : This chemical has been used as an antibiotic against gram-negative organisms.

When you are using this chemical, please be cautious about it as the following:
The (S)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid hydrate (2:1) is a pale yellow solid. Avoid contact with skin and eyes when use it.

You can still convert the following datas into molecular structure:
(1) SMILES:Fc4cc2c1c(OC[C@@H](N1/C=C(/C(=O)O)C2=O)C)c4N3CCN(C)CC3.Fc4cc1c2N(/C=C(\C1=O)C(=O)O)[C@H](COc2c4N3CCN(C)CC3)C.O;
(2) InChI:InChI=1/2C18H20FN3O4.H2O/c2*1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21;/h2*7-8,10H,3-6,9H2,1-2H3,(H,24,25);1H2/t2*10-;/m00./s1;
(3) InChIKey:SUIQUYDRLGGZOL-RCWTXCDDBW

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin sensitization, Category 1

Respiratory sensitization, Category 1

Reproductive toxicity, Category 2

Reproductive toxicity, Additional category for effects on or via lactation

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H317 May cause an allergic skin reaction

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

H361 Suspected of damaging fertility or the unborn child

H362 May cause harm to breast-fed children

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P284 [In case of inadequate ventilation] wear respiratory protection.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P263 Avoid contact during pregnancy and while nursing.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Synthesis Route
138199-71-0Total: 1 Synthesis Route
7. Precursor and Product
8. Computational chemical data
  • Molecular Weight:740.762g/mol
  • Molecular Formula:C36H42F2N6O9
  • Compound Is Canonicalized:True
  • Exact Mass:740.298
  • Monoisotopic Mass:740.298
  • Complexity:634
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:17
  • Topological Polar Surface Area:148A^2
  • Heavy Atom Count:53
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADcfB/vYAAAAAAAAAAAAAAAAAAAAAAAAA8eLFiAAAAAACxQAAAHwAACAAADCzhmA4yzoMABgCI AqTWSACCCAAlIAAAiAENTMgOZj7M9NuXeajk4BHY+cea2bOeCAABAAQCEAAQAAIACAQgAAAAAAAA AA==
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