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CAS 1185133-69-0 2-[(2-AZIDOETHOXY-D4)METHYL]-4-(2-CHLOROPHENYL)-3-ETHOXYCARBONYL-5-METHOXYCARBONYL)-6-METHYL-1,4-DIHYDROPYRIDINE molecular structure lightbox
CAS RN: 1185133-69-0

2-[(2-AZIDOETHOXY-D4)METHYL]-4-(2-CHLOROPHENYL)-3-ETHOXYCARBONYL-5-METHOXYCARBONYL)-6-METHYL-1,4-DIHYDROPYRIDINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250201 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1185133-69-0
  • Purity/Analytical Methods: >99.0%
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1185133-69-0 / 3-O-ethyl 5-O-methyl 2-[(2-azido-1,1,2,2-tetradeuterioethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

2-[(2-Azidoethoxy-d4)methyl]-4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl)-6-methyl-1,4-dihydropyridine | 3-O-ethyl 5-O-methyl 2-[(2-azido-1,1,2,2-tetradeuterioethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate | 2-[(2-Azidoethoxy-d4)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylic Acid 3-Ethyl 5-Methyl Ester;

Standard CAS: 1185133-69-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1185133-69-0
Multi CAS
No
Molecular Formula
C20H23ClN4O5
Molecular Weight
438.900000
Exact Mass
438.160805
SMILES
[2H]C([2H])(C([2H])([2H])OCC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2Cl)C(=O)OCC)N=[N+]=[N-]
InChI
InChI=1S/C20H23ClN4O5/c1-4-30-20(27)18-15(11-29-10-9-23-25-22)24-12(2)16(19(26)28-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,24H,4,9-11H2,1-3H3/i9D2,10D2
InChIKey
ORRUHLWSVNVRGO-YQUBHJMPSA-N
Synonyms
2-[(2-Azidoethoxy-d4)methyl]-4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl)-6-methyl-1,4-dihydropyridine 3-O-ethyl 5-O-methyl 2-[(2-azido-1,1,2,2-tetradeuterioethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate 2-[(2-Azidoethoxy-d4)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylic Acid 3-Ethyl 5-Methyl Ester; HY-132707S 2-[(2-Azidoethoxy-d4)methyl]-4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl)-6-methyl-1,4-dih

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
1
Molar refractivity
110.54
TPSA
122.62

LogP / Solubility

WLOGP
3.62
MLOGP
3.21
XLogP3
4.8
Consensus LogP
3.88
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.57
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-2.8

Drug-likeness / Medicinal Chemistry

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

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