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CAS 217448-86-7 Rufinamide Related Compound B (25 mg) (Methyl 1-(2,6-difluorobenzyl)-1H-1,2,3-triazole-4-carboxylate) molecular structure lightbox
CAS RN: 217448-86-7

Rufinamide Related Compound B (25 mg) (Methyl 1-(2,6-difluorobenzyl)-1H-1,2,3-triazole-4-carboxylate)

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251117 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-105023
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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: ＞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 217448-86-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

217448-86-7 / methyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate

Standard CAS: 217448-86-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
217448-86-7
Multi CAS
No
Molecular Formula
C11H9F2N3O2
Molecular Weight
253.200000
Exact Mass
253.066283
SMILES
COC(=O)C1=CN(N=N1)CC2=C(C=CC=C2F)F
InChI
InChI=1S/C11H9F2N3O2/c1-18-11(17)10-6-16(15-14-10)5-7-8(12)3-2-4-9(7)13/h2-4,6H,5H2,1H3
InChIKey
XVEURJOWGBWEPY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
56.82
TPSA
57.01

LogP / Solubility

WLOGP
1.39
MLOGP
1.23
XLogP3
1.7
Consensus LogP
1.44
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.28

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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