CAS RN: 116862-22-7
6-CHLORO-7-NITRO-2H-1,4-BENZOXAZIN-3(4H)-ONE
- Product code: SSC-016740
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
116862-22-7 / 6-chloro-7-nitro-4H-1,4-benzoxazin-3-one
6-chloro-7-nitro-2H-1,4-benzoxazin-3(4H)-one | DTXSID10391274 | RefChem:308043
Basic Information
CAS
116862-22-7
Multi CAS
No
Molecular Formula
C8H5ClN2O4
Molecular Weight
228.590000
Exact Mass
227.993784
SMILES
C1C(=O)NC2=CC(=C(C=C2O1)[N+](=O)[O-])Cl
InChI
InChI=1S/C8H5ClN2O4/c9-4-1-5-7(2-6(4)11(13)14)15-3-8(12)10-5/h1-2H,3H2,(H,10,12)
InChIKey
XTFDVLNZVNSPIA-UHFFFAOYSA-N
Synonyms
6-chloro-7-nitro-2H-1,4-benzoxazin-3(4H)-one
DTXSID10391274
RefChem:308043
DTXCID60342135
6-chloro-7-nitro-2H-benzo[b][1,4]oxazin-3(4H)-one
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
52.23
TPSA
81.47
LogP / Solubility
WLOGP
1.58
MLOGP
1.39
XLogP3
1.3
Consensus LogP
1.42
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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