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CAS 86386-77-8 2,4-Difluorophenyl) 1-(1H, 1-yl-1,2,4 Triazole-2,3-Epoxy propane methane sulfona molecular structure lightbox
CAS RN: 86386-77-8

2,4-Difluorophenyl) 1-(1H, 1-yl-1,2,4 Triazole-2,3-Epoxy propane methane sulfona

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251206 100g In stock Shanghai Inquiry
Batchno.20250207 1g In stock Shanghai, Wuhan Inquiry
Batchno.20251018 25g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20250414 5g In stock Shanghai, Tianjin Inquiry
  • Product code: starshine_CAS86386-77-8
  • Purity/Analytical Methods: >99.0%
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86386-77-8 / 1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;methanesulfonic acid

Standard CAS: 86386-77-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
86386-77-8
Multi CAS
Yes
Molecular Formula
C12F2H13N3O4S
Molecular Weight
333.310000
Exact Mass
333.059483
InChI
InChI=1S/C11H9F2N3O.CH4O3S/c12-8-1-2-9(10(13)3-8)11(5-17-11)4-16-7-14-6-15-16;1-5(2,3)4/h1-3,6-7H,4-5H2;1H3,(H,2,3,4)
InChIKey
NJBRNNOGZPVNNR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
71.48
TPSA
97.61

LogP / Solubility

WLOGP
0.99
MLOGP
0.88
XLogP3
0.99
Consensus LogP
0.95
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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