CAS RN: 438220-91-8
5-(3-METHYL-4-NITRO-PHENOXYMETHYL)-FURAN-2-CARBALDEHYDE
- Product code: SSC-151896
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ＞95% | 0 Out of Stock | Shenzhen | Inquiry |
438220-91-8 / 5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbaldehyde
Basic Information
CAS
438220-91-8
Multi CAS
No
Molecular Formula
C13H11NO5
Molecular Weight
261.230000
Exact Mass
261.063722
InChI
InChI=1S/C13H11NO5/c1-9-6-10(4-5-13(9)14(16)17)18-8-12-3-2-11(7-15)19-12/h2-7H,8H2,1H3
InChIKey
MYDAKBBQNODKHF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.15
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
66.26
TPSA
82.58
LogP / Solubility
WLOGP
2.89
MLOGP
2.55
XLogP3
2.5
Consensus LogP
2.65
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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