![CAS 2419249-92-4 1,1′-(Hexane-1,6-diyl)bis[3-(2-nitrophenyl)urea] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB84673512.gif)
CAS RN: 2419249-92-4
1,1′-(Hexane-1,6-diyl)bis[3-(2-nitrophenyl)urea]
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: SSC-118215
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 | Hong Kong | Inquiry |
2419249-92-4 / 1-(2-nitrophenyl)-3-[6-[(2-nitrophenyl)carbamoylamino]hexyl]urea
Basic Information
CAS
2419249-92-4
Multi CAS
No
Molecular Formula
C20H24N6O6
Molecular Weight
444.400000
Exact Mass
444.175733
SMILES
C1=CC=C(C(=C1)NC(=O)NCCCCCCNC(=O)NC2=CC=CC=C2[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C20H24N6O6/c27-19(23-15-9-3-5-11-17(15)25(29)30)21-13-7-1-2-8-14-22-20(28)24-16-10-4-6-12-18(16)26(31)32/h3-6,9-12H,1-2,7-8,13-14H2,(H2,21,23,27)(H2,22,24,28)
InChIKey
DQRONIZEEPXUOY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
4
Molar refractivity
118.7
TPSA
168.54
LogP / Solubility
WLOGP
4.01
MLOGP
3.56
XLogP3
3.8
Consensus LogP
3.79
Log S (ESOL)
-4.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.19
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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