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CAS 865758-96-9 2-((6-Chloro-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)benzonitrile molecular structure lightbox
CAS RN: 865758-96-9

2-((6-Chloro-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)benzonitrile

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251012 100g In stock Inquiry
Batchno.20250219 1g In stock Inquiry
Batchno.20251004 25g In stock Inquiry
Batchno.20250925 5g In stock Inquiry
  • Product code: SSC-195744
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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: 25g
  • Available purity: ＞97%
  • 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 865758-96-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shenzhen Inquiry

865758-96-9 / 2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile

Standard CAS: 865758-96-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
865758-96-9
Multi CAS
Yes
Molecular Formula
C13H10CLN3O2
Molecular Weight
275.690000
Exact Mass
275.046154
InChI
InChI=1S/C13H10ClN3O2/c1-16-12(18)6-11(14)17(13(16)19)8-10-5-3-2-4-9(10)7-15/h2-6H,8H2,1H3
InChIKey
BVUJISIVAHYNLI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.15
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
71.21
TPSA
67.79

LogP / Solubility

WLOGP
1.12
MLOGP
1
XLogP3
1.4
Consensus LogP
1.17
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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