CAS RN: 141627-42-1
(2-Butyl-5-nitrobenzofuran-3-yl)(4-methoxyphenyl)methanone
- Product code: SSC-052014
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: 5g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
141627-42-1 / (2-butyl-5-nitro-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone
Basic Information
CAS
141627-42-1
Multi CAS
No
Molecular Formula
C20H19NO5
Molecular Weight
353.400000
Exact Mass
353.126323
SMILES
CCCCC1=C(C2=C(O1)C=CC(=C2)[N+](=O)[O-])C(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C20H19NO5/c1-3-4-5-18-19(20(22)13-6-9-15(25-2)10-7-13)16-12-14(21(23)24)8-11-17(16)26-18/h6-12H,3-5H2,1-2H3
InChIKey
WYALRXZJYXWYGR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
15
Fraction Csp3
0.25
Rotatable bonds
7
H-bond acceptors
5
Molar refractivity
97.91
TPSA
82.58
LogP / Solubility
WLOGP
4.92
MLOGP
4.35
XLogP3
5.2
Consensus LogP
4.82
Log S (ESOL)
-5.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.88
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-1.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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