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CAS 1094423-38-7 2-[(3-Chlorophenyl)methyl]-1,3-thiazole-4-carboxylic acid molecular structure lightbox
CAS RN: 1094423-38-7

2-[(3-Chlorophenyl)methyl]-1,3-thiazole-4-carboxylic acid

  • Product code: SSC-010800
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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 1094423-38-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1094423-38-7 / 2-[(3-chlorophenyl)methyl]-1,3-thiazole-4-carboxylic acid

2-[(3-chlorophenyl)methyl]-1,3-thiazole-4-carboxylic acid | MFCD11205892 | 2-(3-Chlorobenzyl)thiazole-4-carboxylic Acid

Standard CAS: 1094423-38-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1094423-38-7
Multi CAS
No
Molecular Formula
C11H8ClNO2S
Molecular Weight
253.710000
Exact Mass
252.996427
SMILES
C1=CC(=CC(=C1)Cl)CC2=NC(=CS2)C(=O)O
InChI
InChI=1S/C11H8ClNO2S/c12-8-3-1-2-7(4-8)5-10-13-9(6-16-10)11(14)15/h1-4,6H,5H2,(H,14,15)
InChIKey
ZBNUTHSDOUCIJZ-UHFFFAOYSA-N
Synonyms
2-[(3-chlorophenyl)methyl]-1,3-thiazole-4-carboxylic acid MFCD11205892 2-(3-Chlorobenzyl)thiazole-4-carboxylic Acid BS-30067 SY359693

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.33
TPSA
50.19

LogP / Solubility

WLOGP
3.09
MLOGP
2.72
XLogP3
3.4
Consensus LogP
3.07
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.23
Class (SILICOS-IT)
Slightly 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
Yes
Synthetic Accessibility
1.5

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