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CAS 838810-96-1 MAC-545496 molecular structure lightbox
CAS RN: 838810-96-1

MAC-545496

Product Availability

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250524 100mg In stock Shanghai Inquiry
Batchno.20251014 1g Out of stock Inquiry
Batchno.20251010 250mg In stock Shanghai Inquiry
Batchno.20260302 25mg In stock Shanghai Inquiry
Batchno.20260517 50mg In stock Shanghai Inquiry
  • Product code: SSC-191551
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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 838810-96-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

838810-96-1 / N-[(5-chloro-2-pyridinyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide

Standard CAS: 838810-96-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
838810-96-1
Multi CAS
No
Molecular Formula
C18H18CLN5O3S
Molecular Weight
419.900000
Exact Mass
419.081888
InChI
InChI=1S/C18H18ClN5O3S/c19-13-5-7-16(20-11-13)21-18(28)22-17(25)12-4-6-14(15(10-12)24(26)27)23-8-2-1-3-9-23/h4-7,10-11H,1-3,8-9H2,(H2,20,21,22,25,28)
InChIKey
AFOKREIUUQFDNW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
112.09
TPSA
100.4

LogP / Solubility

WLOGP
3.76
MLOGP
3.34
XLogP3
4.2
Consensus LogP
3.77
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.99
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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