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CAS 1189672-21-6 4-Acetoxynisoldipine-D6 molecular structure lightbox
CAS RN: 1189672-21-6

4-Acetoxynisoldipine-D6

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Batchno.20250505 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1189672-21-6
  • Purity/Analytical Methods: >99.0%
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1189672-21-6 / 5-O-[2-acetyloxy-3,3,3-trideuterio-2-(trideuteriomethyl)propyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

4-Acetoxynisoldipine | 5-O-(2-acetyloxy-2-methylpropyl) 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate | 1,4-Dihydro-2,6-dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylic Acid 2-Acetoxy-2-methyl-propyl Methyl Ester

Standard CAS: 1189672-21-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1189672-21-6
Multi CAS
Yes
Molecular Formula
C22H26N2O8
Molecular Weight
452.500000
Exact Mass
452.206576
SMILES
[2H]C([2H])([2H])C(COC(=O)C1=C(NC(=C(C1C2=CC=CC=C2[N+](=O)[O-])C(=O)OC)C)C)(C([2H])([2H])[2H])OC(=O)C
InChI
InChI=1S/C22H26N2O8/c1-12-17(20(26)30-6)19(15-9-7-8-10-16(15)24(28)29)18(13(2)23-12)21(27)31-11-22(4,5)32-14(3)25/h7-10,19,23H,11H2,1-6H3/i4D3,5D3
InChIKey
IVTRFZZAHBRCGQ-RKAHMFOGSA-N
Synonyms
4-Acetoxynisoldipine 5-O-(2-acetyloxy-2-methylpropyl) 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate 1,4-Dihydro-2,6-dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylic Acid 2-Acetoxy-2-methyl-propyl Methyl Ester DTXSID40546811 AKOS030255353

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.41
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
1
Molar refractivity
113.19
TPSA
134.07

LogP / Solubility

WLOGP
2.89
MLOGP
2.57
XLogP3
2.4
Consensus LogP
2.62
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.8
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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