CAS RN: 55149-81-0
7-NITRO-2,3-DIHYDRO-1,4-BENZODIOXINE-6-CARBALDEHYDE
- Product code: SSC-162989
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 | Shanghai | Inquiry |
55149-81-0 / 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde
Basic Information
CAS
55149-81-0
Multi CAS
No
Molecular Formula
C9H7NO5
Molecular Weight
209.160000
Exact Mass
209.032422
InChI
InChI=1S/C9H7NO5/c11-5-6-3-8-9(15-2-1-14-8)4-7(6)10(12)13/h3-5H,1-2H2
InChIKey
GXHARUBNCVHGDM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
49.47
TPSA
78.67
LogP / Solubility
WLOGP
1.18
MLOGP
1.04
XLogP3
0.9
Consensus LogP
1.04
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.16
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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- Purity/Analytical method: >99.0%
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