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CAS 1332301-87-7 tert-butyl 4-(4-bromothiazol-2-yl)-5,6-dihydropyridine-1(2H)-carboxylate molecular structure lightbox
CAS RN: 1332301-87-7

tert-butyl 4-(4-bromothiazol-2-yl)-5,6-dihydropyridine-1(2H)-carboxylate

  • Product code: SSC-039898
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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: ＞97%
  • 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 1332301-87-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1332301-87-7 / tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

Standard CAS: 1332301-87-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1332301-87-7
Multi CAS
No
Molecular Formula
C13H17BrN2O2S
Molecular Weight
345.260000
Exact Mass
344.019410
SMILES
CC(C)(C)OC(=O)N1CCC(=CC1)C2=NC(=CS2)Br
InChI
InChI=1S/C13H17BrN2O2S/c1-13(2,3)18-12(17)16-6-4-9(5-7-16)11-15-10(14)8-19-11/h4,8H,5-7H2,1-3H3
InChIKey
WZAARWRBJBJWSD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.54
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
80.22
TPSA
42.43

LogP / Solubility

WLOGP
3.93
MLOGP
3.48
XLogP3
3.1
Consensus LogP
3.5
Log S (ESOL)
-4.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.29
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04

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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