CAS RN: 2213-81-2
2-Chloro-5-(1,1-dimethylethyl)-1,3-dinitrobenzene
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.20250619 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2213-81-2
- Purity/Analytical Methods: >99.0%
2213-81-2 / 5-tert-butyl-2-chloro-1,3-dinitrobenzene
Basic Information
CAS
2213-81-2
Multi CAS
No
Molecular Formula
C10H11ClN2O4
Molecular Weight
258.660000
Exact Mass
258.040735
SMILES
CC(C)(C)C1=CC(=C(C(=C1)[N+](=O)[O-])Cl)[N+](=O)[O-]
InChI
InChI=1S/C10H11ClN2O4/c1-10(2,3)6-4-7(12(14)15)9(11)8(5-6)13(16)17/h4-5H,1-3H3
InChIKey
FRFMLDNFLXIDSH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
63.46
TPSA
86.28
LogP / Solubility
WLOGP
3.45
MLOGP
3.05
XLogP3
3.3
Consensus LogP
3.27
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.45
Class (SILICOS-IT)
Slightly soluble
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)
-1.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
-
PINOSYLVIN
- CAS RN: 22139-77-1
- Product Code: starshine_CAS22139-77-1
- Purity/Analytical method: >99.0%
-
2-METHYLTHIOADENOSINE 5-MONOPHOSPHATE
- CAS RN: 22140-20-1
- Product Code: starshine_CAS22140-20-1
- Purity/Analytical method: >99.0%
-
CYTOCHALASIN C
- CAS RN: 22144-76-9
- Product Code: starshine_CAS22144-76-9
- Purity/Analytical method: >99.0%
