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CAS 1353958-98-1 “3-(5-Nitro-pyridin-2-ylsulfanylMethyl)-piperidine-1-carboxylic acid tert-butyl ester” molecular structure lightbox
CAS RN: 1353958-98-1

“3-(5-Nitro-pyridin-2-ylsulfanylMethyl)-piperidine-1-carboxylic acid tert-butyl ester”

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Batchno.20260424 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1353958-98-1
  • Purity/Analytical Methods: >99.0%
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1353958-98-1 / tert-butyl 3-[(5-nitro-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate

Standard CAS: 1353958-98-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1353958-98-1
Multi CAS
No
Molecular Formula
C16H23N3O4S
Molecular Weight
353.400000
Exact Mass
353.140927
SMILES
CC(C)(C)OC(=O)N1CCCC(C1)CSC2=NC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H23N3O4S/c1-16(2,3)23-15(20)18-8-4-5-12(10-18)11-24-14-7-6-13(9-17-14)19(21)22/h6-7,9,12H,4-5,8,10-11H2,1-3H3
InChIKey
QRZJNASDVZCWQW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
92.15
TPSA
85.57

LogP / Solubility

WLOGP
3.73
MLOGP
3.3
XLogP3
3.2
Consensus LogP
3.41
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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