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CAS 1043854-13-2 J-14 molecular structure lightbox
CAS RN: 1043854-13-2

J-14

Product Availability

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6 package records6 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250603 100mg In stock Shanghai Inquiry
Batchno.20250922 10mg In stock Shanghai Inquiry
Batchno.20250720 250mg In stock Shanghai Inquiry
Batchno.20260206 25mg In stock Shanghai Inquiry
Batchno.20250509 50mg In stock Shanghai Inquiry
Batchno.20250629 5mg In stock Shanghai Inquiry
  • Product code: SSC-006148
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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: 0.25g
  • 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 1043854-13-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1043854-13-2 / 4-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoic acid

J-14 | 4-(((4-(4-(2-Chlorophenyl)piperazin-1-yl)-6-phenylpyrimidin-2-yl)thio)methyl)benzoic acid | J14

Standard CAS: 1043854-13-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1043854-13-2
Multi CAS
No
Molecular Formula
C28H25ClN4O2S
Molecular Weight
517.000000
Exact Mass
516.138675
SMILES
C1CN(CCN1C2=CC=CC=C2Cl)C3=NC(=NC(=C3)C4=CC=CC=C4)SCC5=CC=C(C=C5)C(=O)O
InChI
InChI=1S/C28H25ClN4O2S/c29-23-8-4-5-9-25(23)32-14-16-33(17-15-32)26-18-24(21-6-2-1-3-7-21)30-28(31-26)36-19-20-10-12-22(13-11-20)27(34)35/h1-13,18H,14-17,19H2,(H,34,35)
InChIKey
RSHUJZXWKLIBRE-UHFFFAOYSA-N
Synonyms
J-14 4-(((4-(4-(2-Chlorophenyl)piperazin-1-yl)-6-phenylpyrimidin-2-yl)thio)methyl)benzoic acid J14 C28H25ClN4O2S 4-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoic acid

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
24
Fraction Csp3
0.18
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
1
Molar refractivity
146.31
TPSA
69.56

LogP / Solubility

WLOGP
6.11
MLOGP
5.42
XLogP3
6.4
Consensus LogP
5.98
Log S (ESOL)
-6.93
Class (ESOL)
Insoluble
Log S (Ali)
-8.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.94
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.53

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5

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