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CAS 31112-90-0 (2-PYRIDIN-3-YL-1,3-THIAZOL-4-YL)ACETIC ACID molecular structure lightbox
CAS RN: 31112-90-0

(2-PYRIDIN-3-YL-1,3-THIAZOL-4-YL)ACETIC ACID

  • Product code: SSC-136368
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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 31112-90-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

31112-90-0 / 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetic acid

Standard CAS: 31112-90-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
31112-90-0
Multi CAS
No
Molecular Formula
C10H8N2O2S
Molecular Weight
220.250000
Exact Mass
220.030649
InChI
InChI=1S/C10H8N2O2S/c13-9(14)4-8-6-15-10(12-8)7-2-1-3-11-5-7/h1-3,5-6H,4H2,(H,13,14)
InChIKey
ZKEORNUIZYBTGA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
56.68
TPSA
63.08

LogP / Solubility

WLOGP
1.83
MLOGP
1.61
XLogP3
1
Consensus LogP
1.48
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
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)
-2.76

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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