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CAS 439107-00-3 2,4-DIMETHYL-5-(1H-PYRAZOL-3-YL)-1,3-THIAZOLE molecular structure lightbox
CAS RN: 439107-00-3

2,4-DIMETHYL-5-(1H-PYRAZOL-3-YL)-1,3-THIAZOLE

  • Product code: SSC-151976
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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 439107-00-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

439107-00-3 / 2,4-dimethyl-5-(1H-pyrazol-5-yl)-1,3-thiazole

Standard CAS: 439107-00-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
439107-00-3
Multi CAS
Yes
Molecular Formula
C8H9N3S
Molecular Weight
179.240000
Exact Mass
179.051718
InChI
InChI=1S/C8H9N3S/c1-5-8(12-6(2)10-5)7-3-4-9-11-7/h3-4H,1-2H3,(H,9,11)
InChIKey
XZLKZEOPTRHRHG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.17
TPSA
41.57

LogP / Solubility

WLOGP
2.15
MLOGP
1.89
XLogP3
1.7
Consensus LogP
1.91
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
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)
-2.29

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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