CAS RN: 26465-37-2
DIMETHYL 2-(2-NITROPHENYL)MALONATE
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS26465-37-2
- Purity/Analytical Methods: >99.0%
26465-37-2 / dimethyl 2-(2-nitrophenyl)propanedioate
Basic Information
CAS
26465-37-2
Multi CAS
No
Molecular Formula
C11H11NO6
Molecular Weight
253.210000
Exact Mass
253.058637
SMILES
COC(=O)C(C1=CC=CC=C1[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C11H11NO6/c1-17-10(13)9(11(14)18-2)7-5-3-4-6-8(7)12(15)16/h3-6,9H,1-2H3
InChIKey
YDGNTNNTVUTSQE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
59.87
TPSA
95.74
LogP / Solubility
WLOGP
1.02
MLOGP
0.91
XLogP3
1.7
Consensus LogP
1.21
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
Class (SILICOS-IT)
Moderately 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)
-3.54
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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