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CAS 39181-52-7 5-(2,4-DICHLORO-BENZYL)-[1,3,4]THIADIAZOL-2-YLAMINE molecular structure lightbox
CAS RN: 39181-52-7

5-(2,4-DICHLORO-BENZYL)-[1,3,4]THIADIAZOL-2-YLAMINE

  • Product code: SSC-146818
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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: 5g
  • 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 39181-52-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

39181-52-7 / 5-[(2,4-dichlorophenyl)methyl]-1,3,4-thiadiazol-2-amine

Standard CAS: 39181-52-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
39181-52-7
Multi CAS
No
Molecular Formula
C9H7CL2N3S
Molecular Weight
260.140000
Exact Mass
258.973774
InChI
InChI=1S/C9H7Cl2N3S/c10-6-2-1-5(7(11)4-6)3-8-13-14-9(12)15-8/h1-2,4H,3H2,(H2,12,14)
InChIKey
VWFJPGHKRXMPGJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
63.59
TPSA
51.8

LogP / Solubility

WLOGP
3.02
MLOGP
2.66
XLogP3
3.2
Consensus LogP
2.96
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16

Drug-likeness / Medicinal Chemistry

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

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