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CAS 89881-38-9 CHEMBRDG-BB 7222321 molecular structure lightbox
CAS RN: 89881-38-9

CHEMBRDG-BB 7222321

  • Product code: SSC-202061
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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 89881-38-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

89881-38-9 / 5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-amine

Standard CAS: 89881-38-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
89881-38-9
Multi CAS
Yes
Molecular Formula
C7H13N3S
Molecular Weight
171.270000
Exact Mass
171.083019
InChI
InChI=1S/C7H13N3S/c1-4-7(2,3)5-9-10-6(8)11-5/h4H2,1-3H3,(H2,8,10)
InChIKey
ORIWBDUUQYFUBC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
47.64
TPSA
51.8

LogP / Solubility

WLOGP
1.81
MLOGP
1.59
XLogP3
2.1
Consensus LogP
1.83
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48

Drug-likeness / Medicinal Chemistry

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

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