CAS RN: 55666-41-6
2-NITRO-BENZOIC ACID TERT-BUTYL ESTER
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260418 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS55666-41-6
- Purity/Analytical Methods: >99.0%
55666-41-6 / tert-butyl 2-nitrobenzoate
Basic Information
CAS
55666-41-6
Multi CAS
No
Molecular Formula
C11H13NO4
Molecular Weight
223.220000
Exact Mass
223.084458
InChI
InChI=1S/C11H13NO4/c1-11(2,3)16-10(13)8-6-4-5-7-9(8)12(14)15/h4-7H,1-3H3
InChIKey
DRGCBGCMYGTVIB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
58.26
TPSA
69.44
LogP / Solubility
WLOGP
2.55
MLOGP
2.25
XLogP3
2.6
Consensus LogP
2.47
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
Class (SILICOS-IT)
Poorly 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)
-2.27
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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