CAS RN: 21829-09-4
dimethyl 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarb oxylate
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: starshine_CAS21829-09-4
- Purity/Analytical Methods: >99.0%
21829-09-4 / dimethyl 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Basic Information
CAS
21829-09-4
Multi CAS
No
Molecular Formula
C17H18N2O6
Molecular Weight
346.300000
Exact Mass
346.116486
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-5-7-12(8-6-11)19(22)23/h5-8,15,18H,1-4H3
InChIKey
VFQXEYKTWNRSQE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
88.41
TPSA
107.77
LogP / Solubility
WLOGP
2.18
MLOGP
1.93
XLogP3
2.5
Consensus LogP
2.2
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.2
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
Customers Also Viewed
-
-
-
ALPHA-NAPHTHYL PHOSPHATE DISODIUM SALT
- CAS RN: 2183-17-7
- Product Code: starshine_CAS2183-17-7
- Purity/Analytical method: >99.0%
-
-
8-BroMo-6-chloro-9-(tetrahydro-2H-pyran-2-yl)-9H-purine
- CAS RN: 218431-08-4
- Product Code: starshine_CAS218431-08-4
- Purity/Analytical method: >99.0%
-
STRONTIUM ACRYLATE, HYDRATE
- CAS RN: 21843-43-6
- Product Code: starshine_CAS21843-43-6
- Purity/Analytical method: >99.0%
