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CAS 1207175-67-4 ethyl 2-(4-bromobenzyl)thiazole-4-carboxylate molecular structure lightbox
CAS RN: 1207175-67-4

ethyl 2-(4-bromobenzyl)thiazole-4-carboxylate

  • Product code: SSC-021892
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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 1207175-67-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1207175-67-4 / ethyl 2-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxylate

Ethyl 2-(4-bromobenzyl)-1,3-thiazole-4-carboxylate | ethyl 2-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxylate | MFCD14586344

Standard CAS: 1207175-67-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1207175-67-4
Multi CAS
No
Molecular Formula
C13H12BrNO2S
Molecular Weight
326.210000
Exact Mass
324.977210
SMILES
CCOC(=O)C1=CSC(=N1)CC2=CC=C(C=C2)Br
InChI
InChI=1S/C13H12BrNO2S/c1-2-17-13(16)11-8-18-12(15-11)7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3
InChIKey
DUGFDLOSJSGBAZ-UHFFFAOYSA-N
Synonyms
Ethyl 2-(4-bromobenzyl)-1,3-thiazole-4-carboxylate ethyl 2-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxylate MFCD14586344 ETHYL 2-(4-BROMOBENZYL)THIAZOLE-4-CARBOXYLATE DTXSID701212308

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
75.02
TPSA
39.19

LogP / Solubility

WLOGP
3.67
MLOGP
3.25
XLogP3
4.2
Consensus LogP
3.71
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1

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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