CAS RN: 945244-26-8
Diethyl 2-(2-bromo-4-nitrophenyl)-2-methylmalonate
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.20250227 | 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS945244-26-8
- Purity/Analytical Methods: >99.0%
945244-26-8 / diethyl 2-(2-bromo-4-nitrophenyl)-2-methylpropanedioate
Basic Information
CAS
945244-26-8
Multi CAS
No
Molecular Formula
BC14H16O6Rn
Molecular Weight
374.180000
Exact Mass
373.016100
InChI
InChI=1S/C14H16BrNO6/c1-4-21-12(17)14(3,13(18)22-5-2)10-7-6-9(16(19)20)8-11(10)15/h6-8H,4-5H2,1-3H3
InChIKey
KMTCLWUMAULDAN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
81.41
TPSA
95.74
LogP / Solubility
WLOGP
2.74
MLOGP
2.43
XLogP3
3.4
Consensus LogP
2.86
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.09
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
Yes
Log Kp (skin permeation)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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