CAS RN: 2442597-45-5
Benzoic acid, 2-(bromomethyl)-5-nitro-, 1,1-dimethylethyl ester
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.20260520 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2442597-45-5
- Purity/Analytical Methods: >99.0%
2442597-45-5 / tert-butyl 2-(bromomethyl)-5-nitrobenzoate
Basic Information
CAS
2442597-45-5
Multi CAS
No
Molecular Formula
C12H14BrNO4
Molecular Weight
316.150000
Exact Mass
315.010620
SMILES
CC(C)(C)OC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])CBr
InChI
InChI=1S/C12H14BrNO4/c1-12(2,3)18-11(15)10-6-9(14(16)17)5-4-8(10)7-13/h4-6H,7H2,1-3H3
InChIKey
YKFOERYPFCFEPH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
70.9
TPSA
69.44
LogP / Solubility
WLOGP
3.45
MLOGP
3.05
XLogP3
3.1
Consensus LogP
3.2
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2
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
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