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CAS 6595-79-5 3-(5-CHLOROMETHYL-[1,2,4]OXADIAZOL-3-YL)-ANILINE molecular structure lightbox
CAS RN: 6595-79-5

3-(5-CHLOROMETHYL-[1,2,4]OXADIAZOL-3-YL)-ANILINE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251012 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS6595-79-5
  • Purity/Analytical Methods: >99.0%
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6595-79-5 / 3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]aniline

Standard CAS: 6595-79-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
6595-79-5
Multi CAS
No
Molecular Formula
C9H8CLN3O
Molecular Weight
209.630000
Exact Mass
209.035590
InChI
InChI=1S/C9H8ClN3O/c10-5-8-12-9(13-14-8)6-2-1-3-7(11)4-6/h1-4H,5,11H2
InChIKey
AHCZAZOXRKPNHL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.7
TPSA
64.94

LogP / Solubility

WLOGP
2.06
MLOGP
1.81
XLogP3
1.5
Consensus LogP
1.79
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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