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CAS 39181-49-2 5-(3-Chloro-benzyl)-[1,3,4]thiadiazol-2-ylamine molecular structure lightbox
CAS RN: 39181-49-2

5-(3-Chloro-benzyl)-[1,3,4]thiadiazol-2-ylamine

  • Product code: SSC-146815
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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: ≥95%
  • 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 39181-49-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

39181-49-2 / 5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-amine

Standard CAS: 39181-49-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
39181-49-2
Multi CAS
No
Molecular Formula
C9H8CLN3S
Molecular Weight
225.700000
Exact Mass
225.012746
InChI
InChI=1S/C9H8ClN3S/c10-7-3-1-2-6(4-7)5-8-12-13-9(11)14-8/h1-4H,5H2,(H2,11,13)
InChIKey
JYCFJJIHQAFOMS-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
58.58
TPSA
51.8

LogP / Solubility

WLOGP
2.36
MLOGP
2.08
XLogP3
2.6
Consensus LogP
2.35
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
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)
-2.42

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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