![CAS 236743-93-4 (3S )-9,10-Difluoro-2,3-dihydro-3-methyl-8-nitro-7-oxo-7H -pyrido[1,2,3-de ]-1,4-benzoxazine-6-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/236743-93-4.gif)
CAS RN: 236743-93-4
(3S )-9,10-Difluoro-2,3-dihydro-3-methyl-8-nitro-7-oxo-7H -pyrido[1,2,3-de ]-1,4-benzoxazine-6-carboxylic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251013 | 100mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS236743-93-4
- Purity/Analytical Methods: >99.0%
236743-93-4 / (2S)-6,7-difluoro-2-methyl-8-nitro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
Basic Information
CAS
236743-93-4
Multi CAS
No
Molecular Formula
C13H8F2N2O6
Molecular Weight
326.210000
Exact Mass
326.035042
SMILES
C[C@H]1COC2=C(C(=C(C3=C2N1C=C(C3=O)C(=O)O)[N+](=O)[O-])F)F
InChI
InChI=1S/C13H8F2N2O6/c1-4-3-23-12-8(15)7(14)9(17(21)22)6-10(12)16(4)2-5(11(6)18)13(19)20/h2,4H,3H2,1H3,(H,19,20)/t4-/m0/s1
InChIKey
VTGFIOFPWABMDT-BYPYZUCNSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.23
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
71.94
TPSA
111.67
LogP / Solubility
WLOGP
1.84
MLOGP
1.63
XLogP3
2.2
Consensus LogP
1.89
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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