Basic information
- CAS
100986-89-8- Standard SMILES
C[C@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23- InChIKey
NVKWWNNJFKZNJO-YFKPBYRVSA-N- Molecular formula
- C13H9F2NO4
- Average molar mass
- 281.21 g/mol
- Monoisotopic mass
- 281.04996421
Overview
Ofloxacin impurity a is a member of quinolines.
Names & identifiers
- Preferred name
- Levofloxacin q-acid
- IUPAC
- (2S)-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
- English name
- Levofloxacin carboxylic acid
- Molecular formula
- C13H9F2NO4
- Molecular weight
- 281.21
Names & synonyms
100986-89-8Levofloxacin Q-AcidLevofloxacin q-acid, (-)-UNII-08GT8FY84E08GT8FY84E7H-Pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid, 9,10-difluoro-2,3-dihydro-3-methyl-7-oxo-, (3S)-DTXSID60143604(S)-(-)-9,10-Difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido(1,2,3-de)(1,4)benzoxazine-6-carboxylic acid7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9,10-difluoro-2,3-dihydro-3-methyl-7-oxo-, (3S)-LEVOFLOXACIN HEMIHYDRATE IMPURITY F [EP IMPURITY](S)-9,10-DIFLUORO-3-METHYL-7-OXO-2,3-DIHYDRO-7H-PYRIDO(1,2,3-DE)(1,4)BENZOXAZINE-6-CARBOXYLIC ACIDLEVOFLOXACIN HEMIHYDRATE IMPURITY F (EP IMPURITY)
Show more names
Levofloxacin Related CoMpound BLevefluorocarboxylic AcidLevofloxacin EP Impurity C8,9-difluoro-3-methyl-6-oxo-2,3-dihydro-6H-1-oxa-3a-aza-phenalene-5-carboxylic acidS-(-)-9,10-DIFLUORO-2,3-DIHYDRO-3-METHYL-7-OXO-7H-PYRIDO-[1,2,3-DE][1,4]-BENZOXAZINE-6-CARBOXYLIC ACIDS-(-)-9,10-DIFLUORO-2,3-DIHYDRO-3-METHYL-7-OXO-7H-PYRIDO-[1,2,3-DE] [1,4]-BENZOXAZINE-6-CARBOXYLIC ACID
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 495
Physicochemical properties
- Melting point
- 300 °C · >300 °C (lit.)
- Boiling point
- 459.2 · 459.2±45.0 °C(Predicted)
- Density
- 1.61 · 1.61±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly)
- pka
- 4.87 · 4.87±0.40(Predicted)
- color
- White
- optical activity
- 20 · [α]20/D -64°, c = 1% in DMSO
- InChI
- InChI=1S/C13H9F2NO4/c1-5-4-20-12-9(15)8(14)2-6-10(12)16(5)3-7(11(6)17)13(18)19/h2-3,5H,4H2,1H3,(H,18,19)/t5-/m0/s1
- InChIKey
- NVKWWNNJFKZNJO-YFKPBYRVSA-N
- SMILES
- O1C2=C(F)C(F)=CC3C(=O)C(C(O)=O)=CN(C2=3)[C@@H](C)C1
- CAS DataBase Reference
- 100986 · 100986-89-8(CAS DataBase Reference)
- FDA UNII
- 8 GT8FY84E · 08GT8FY84E
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29349990
- risk_code
- 36/37/38-36/37/3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesLevofloxacin intermediate.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
Related reactions
16 records
Compound notes
Loading…