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CAS 64872-76-0 Butoconazole molecular structure lightbox
CAS RN: 64872-76-0

Butoconazole

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260609 5mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS64872-76-0
  • Purity/Analytical Methods: >99.0%
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64872-76-0 / 1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbutyl]imidazole

Standard CAS: 64872-76-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
64872-76-0
Multi CAS
Yes
Molecular Formula
C19H17CL3N2S
Molecular Weight
411.800000
Exact Mass
410.017803
InChI
InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2
InChIKey
SWLMUYACZKCSHZ-UHFFFAOYSA-N

Physical Properties

Melting Point
~159°C with decomposition (nitrate salt) 159 °C (decomposition)
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
17
Fraction Csp3
0.21
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
108.11
TPSA
17.82

LogP / Solubility

WLOGP
6.64
MLOGP
5.87
XLogP3
6.4
Consensus LogP
6.3
Log S (ESOL)
-6.62
Class (ESOL)
Insoluble
Log S (Ali)
-7.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.69
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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