CAS RN: 6279-89-6
4-TERT-BUTYL-2,6-DIMETHYLNITROBENZENE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260503 | 100mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS6279-89-6
- Purity/Analytical Methods: >99.0%
6279-89-6 / 5-tert-butyl-1,3-dimethyl-2-nitrobenzene
Basic Information
CAS
6279-89-6
Multi CAS
Yes
Molecular Formula
C12H17NO2
Molecular Weight
207.270000
Exact Mass
207.125929
InChI
InChI=1S/C12H17NO2/c1-8-6-10(12(3,4)5)7-9(2)11(8)13(14)15/h6-7H,1-5H3
InChIKey
NZAWLDGUWOQFQA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
61.27
TPSA
43.14
LogP / Solubility
WLOGP
3.51
MLOGP
3.09
XLogP3
4.2
Consensus LogP
3.6
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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