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CAS 850375-07-4 3-(2-METHYL-THIAZOL-4-YL)-BENZOIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 850375-07-4

3-(2-METHYL-THIAZOL-4-YL)-BENZOIC ACID METHYL ESTER

  • Product code: SSC-192942
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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 850375-07-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

850375-07-4 / methyl 3-(2-methyl-1,3-thiazol-4-yl)benzoate

Standard CAS: 850375-07-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
850375-07-4
Multi CAS
No
Molecular Formula
C12H11NO2S
Molecular Weight
233.290000
Exact Mass
233.051050
InChI
InChI=1S/C12H11NO2S/c1-8-13-11(7-16-8)9-4-3-5-10(6-9)12(14)15-2/h3-7H,1-2H3
InChIKey
MLILPQRJIOVKFH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
63.63
TPSA
39.19

LogP / Solubility

WLOGP
2.91
MLOGP
2.56
XLogP3
2.9
Consensus LogP
2.79
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08

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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