![CAS 141645-23-0 (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/48114100.gif)
CAS RN: 141645-23-0
(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone
Product Availability
Choose a grade to view its available package options.
3 package records1 with current stock1 grade group
- Product code: SSC-052152
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: ＞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 |
|---|---|---|---|---|
| 5g | ＞95% | 0 Out of Stock | Shenzhen | Inquiry |
141645-23-0 / (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone
Basic Information
CAS
141645-23-0
Multi CAS
No
Molecular Formula
C30H40N2O5
Molecular Weight
508.600000
Exact Mass
508.293722
SMILES
CCCCC1=C(C2=C(O1)C=CC(=C2)[N+](=O)[O-])C(=O)C3=CC=C(C=C3)OCCCN(CCCC)CCCC
InChI
InChI=1S/C30H40N2O5/c1-4-7-11-28-29(26-22-24(32(34)35)14-17-27(26)37-28)30(33)23-12-15-25(16-13-23)36-21-10-20-31(18-8-5-2)19-9-6-3/h12-17,22H,4-11,18-21H2,1-3H3
InChIKey
YIYARJKYRBMMJG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
15
Fraction Csp3
0.5
Rotatable bonds
17
H-bond acceptors
6
Molar refractivity
147.72
TPSA
85.82
LogP / Solubility
WLOGP
7.59
MLOGP
6.71
XLogP3
8.1
Consensus LogP
7.47
Log S (ESOL)
-6.95
Class (ESOL)
Insoluble
Log S (Ali)
-9.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.3
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.44
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
Safety & Transport
Pictogram(s)
Flammable
Corrosive
Irritant
Health Hazard
Environmental Hazard
Signal
Danger
GHS Hazard Statements
H226: Flammable liquid and vapor [Warning Flammable liquids]
H302: Harmful if swallowed [Warning Acute toxicity, oral]
H315: Causes skin irritation [Warning Skin corrosion/irritation]
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P303+P361+P353, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P362+P364, P370+P378, P391, P403+P235, and P501
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