CAS RN: 1042973-63-6
methyl 2-(2,4-dinitrophenyl)-2-methylpropanoate, 97%(HPLC)
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.20260218 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINM926839
1042973-63-6 / methyl 2-(2,4-dinitrophenyl)-2-methylpropanoate
Methyl 2-(2,4-dinitrophenyl)-2-methylpropanoate | SCHEMBL3592382 | MFCD23378860
Basic Information
CAS
1042973-63-6
Multi CAS
No
Molecular Formula
C11H12N2O6
Molecular Weight
268.220000
Exact Mass
268.069536
SMILES
CC(C)(C1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C11H12N2O6/c1-11(2,10(14)19-3)8-5-4-7(12(15)16)6-9(8)13(17)18/h4-6H,1-3H3
InChIKey
SABQHLZAPIZMJR-UHFFFAOYSA-N
Synonyms
Methyl 2-(2,4-dinitrophenyl)-2-methylpropanoate
SCHEMBL3592382
MFCD23378860
methyl 2-(2,4-dinitrophenyl)-2-methyl-propanoate
2-(2,4-Dinitro-phenyl)-2-methyl-propionic acid methyl ester
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
64.79
TPSA
112.58
LogP / Solubility
WLOGP
1.95
MLOGP
1.73
XLogP3
2.3
Consensus LogP
1.99
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
Class (SILICOS-IT)
Poorly 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)
-2.97
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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