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CAS 16502-08-2 5-BENZYL-[1,3,4]THIADIAZOL-2-YLAMINE molecular structure lightbox
CAS RN: 16502-08-2

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

  • Product code: SSC-072132
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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 16502-08-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

16502-08-2 / 5-benzyl-1,3,4-thiadiazol-2-amine

Standard CAS: 16502-08-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
16502-08-2
Multi CAS
No
Molecular Formula
C9H9N3S
Molecular Weight
191.260000
Exact Mass
191.051718
SMILES
C1=CC=C(C=C1)CC2=NN=C(S2)N
InChI
InChI=1S/C9H9N3S/c10-9-12-11-8(13-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12)
InChIKey
HKTCSEFOSVTSQV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.57
TPSA
51.8

LogP / Solubility

WLOGP
1.71
MLOGP
1.5
XLogP3
2
Consensus LogP
1.74
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.67

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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