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CAS 84138-73-8 1,3,4-Thiadiazol-2-aMine, 5-[(4-chlorophenoxy)Methyl]- molecular structure lightbox
CAS RN: 84138-73-8

1,3,4-Thiadiazol-2-aMine, 5-[(4-chlorophenoxy)Methyl]-

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Batchno.20251109 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS84138-73-8
  • Purity/Analytical Methods: >99.0%
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84138-73-8 / 5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-amine

Standard CAS: 84138-73-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
84138-73-8
Multi CAS
No
Molecular Formula
C9H8CLN3OS
Molecular Weight
241.700000
Exact Mass
241.007661
InChI
InChI=1S/C9H8ClN3OS/c10-6-1-3-7(4-2-6)14-5-8-12-13-9(11)15-8/h1-4H,5H2,(H2,11,13)
InChIKey
JHSPMGLZUKMLBE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
60.11
TPSA
61.03

LogP / Solubility

WLOGP
2.35
MLOGP
2.08
XLogP3
2.1
Consensus LogP
2.18
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly 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)
-2.52

Drug-likeness / Medicinal Chemistry

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

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