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CAS 1373879-28-7 tert-Butyl 4-(1,3-benzothiazol-2-yl)piperidine-1-carboxylate molecular structure lightbox
CAS RN: 1373879-28-7

tert-Butyl 4-(1,3-benzothiazol-2-yl)piperidine-1-carboxylate

  • Product code: SSC-046921
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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 1373879-28-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1373879-28-7 / tert-butyl 4-(1,3-benzothiazol-2-yl)piperidine-1-carboxylate

Standard CAS: 1373879-28-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1373879-28-7
Multi CAS
No
Molecular Formula
C17H22N2O2S
Molecular Weight
318.400000
Exact Mass
318.140199
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)C2=NC3=CC=CC=C3S2
InChI
InChI=1S/C17H22N2O2S/c1-17(2,3)21-16(20)19-10-8-12(9-11-19)15-18-13-6-4-5-7-14(13)22-15/h4-7,12H,8-11H2,1-3H3
InChIKey
RTBLGLFTLCLKRV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
89.4
TPSA
42.43

LogP / Solubility

WLOGP
4.41
MLOGP
3.9
XLogP3
3.8
Consensus LogP
4.04
Log S (ESOL)
-4.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.51
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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