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: 25g
- 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 |
|---|---|---|---|---|
| 25g | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
4074-25-3 / 1,3,5-tritert-butyl-2-nitrobenzene
Basic Information
CAS
4074-25-3
Multi CAS
Yes
Molecular Formula
C18H29NO2
Molecular Weight
291.400000
Exact Mass
291.219829
InChI
InChI=1S/C18H29NO2/c1-16(2,3)12-10-13(17(4,5)6)15(19(20)21)14(11-12)18(7,8)9/h10-11H,1-9H3
InChIKey
IMDZOFHRUMJNQR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
89.2
TPSA
43.14
LogP / Solubility
WLOGP
5.49
MLOGP
4.84
XLogP3
6.8
Consensus LogP
5.71
Log S (ESOL)
-5.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.23
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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