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CAS 1188266-14-9 NIFEDIPINE-D6 molecular structure lightbox
CAS RN: 1188266-14-9

NIFEDIPINE-D6

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250315 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1188266-14-9
  • Purity/Analytical Methods: >99.0%
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1188266-14-9 / bis(trideuteriomethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

RefChem:271521 | 3,5-Di(methyl-d3) 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylate | Nifedipine-d6

Standard CAS: 1188266-14-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1188266-14-9
Multi CAS
Yes
Molecular Formula
C17H18N2O6
Molecular Weight
352.370000
Exact Mass
352.154147
SMILES
[2H]C([2H])([2H])OC(=O)C1=C(NC(=C(C1C2=CC=CC=C2[N+](=O)[O-])C(=O)OC([2H])([2H])[2H])C)C
InChI
InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3/i3D3,4D3
InChIKey
HYIMSNHJOBLJNT-LIJFRPJRSA-N
Synonyms
RefChem:271521 3,5-Di(methyl-d3) 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylate Nifedipine-d6 Nifedipine D6 bis(trideuteriomethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

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
2.2
Consensus LogP
2.1
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

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