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CAS 2081072-29-7 NEO2734 molecular structure lightbox
CAS RN: 2081072-29-7

NEO2734

Product Availability

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7 package records6 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250722 10mg In stock Inquiry
Batchno.20251001 1mg Out of stock Inquiry
Batchno.20250531 25mg In stock Inquiry
Batchno.20251015 50mg In stock Inquiry
Batchno.20260618 5mg In stock Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260512 1ml In stock Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250807 5mg / 25mg / 100mg Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: SSC-097880
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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 2081072-29-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

2081072-29-7 / 1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one

Standard CAS: 2081072-29-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2081072-29-7
Multi CAS
No
Molecular Formula
C22H24F3N3O3
Molecular Weight
435.400000
Exact Mass
435.176976
SMILES
CC1=CC(=CN(C1=O)C)C2=CC3=C(C=C2)N=C(N3CCOC(F)(F)F)C4CCOCC4
InChI
InChI=1S/C22H24F3N3O3/c1-14-11-17(13-27(2)21(14)29)16-3-4-18-19(12-16)28(7-10-31-22(23,24)25)20(26-18)15-5-8-30-9-6-15/h3-4,11-13,15H,5-10H2,1-2H3
InChIKey
KPWWFNXRLAAREN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
15
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
109.95
TPSA
58.28

LogP / Solubility

WLOGP
4.14
MLOGP
3.67
XLogP3
2.9
Consensus LogP
3.57
Log S (ESOL)
-5.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.53
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.44

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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