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CAS 168618-63-1 METHYL 3-THIAZOL-2-YL-BENZOATE molecular structure lightbox
CAS RN: 168618-63-1

METHYL 3-THIAZOL-2-YL-BENZOATE

  • Product code: SSC-073469
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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 168618-63-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

168618-63-1 / methyl 3-(1,3-thiazol-2-yl)benzoate

Standard CAS: 168618-63-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
168618-63-1
Multi CAS
No
Molecular Formula
C11H9NO2S
Molecular Weight
219.260000
Exact Mass
219.035400
SMILES
COC(=O)C1=CC=CC(=C1)C2=NC=CS2
InChI
InChI=1S/C11H9NO2S/c1-14-11(13)9-4-2-3-8(7-9)10-12-5-6-15-10/h2-7H,1H3
InChIKey
YXIVASOYIRWGFB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
58.89
TPSA
39.19

LogP / Solubility

WLOGP
2.6
MLOGP
2.29
XLogP3
2.5
Consensus LogP
2.46
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
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)
-2.21

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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