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CAS 123853-39-4 1,4-Dihydro-2,6-dimethyl-4-(2′,3′-dichlorophenyl)-5-carboxy methyl-3-pyridinecarboxylic acid molecular structure lightbox
CAS RN: 123853-39-4

1,4-Dihydro-2,6-dimethyl-4-(2′,3′-dichlorophenyl)-5-carboxy methyl-3-pyridinecarboxylic acid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251012 250mg / 1g / 5g / 25g / 100g Out of stock 8-10 business days Inquiry
  • Product code: SSC-027508
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 123853-39-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

123853-39-4 / 4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid

Standard CAS: 123853-39-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
123853-39-4
Multi CAS
No
Molecular Formula
C16H15Cl2NO4
Molecular Weight
356.200000
Exact Mass
355.037813
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=C(C(=CC=C2)Cl)Cl)C(=O)O
InChI
InChI=1S/C16H15Cl2NO4/c1-7-11(15(20)21)13(9-5-4-6-10(17)14(9)18)12(8(2)19-7)16(22)23-3/h4-6,13,19H,1-3H3,(H,20,21)
InChIKey
LHAOQTPGTBGTIG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
87.39
TPSA
75.63

LogP / Solubility

WLOGP
3.49
MLOGP
3.09
XLogP3
3.2
Consensus LogP
3.26
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.23
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.42

Drug-likeness / Medicinal Chemistry

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

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