![CAS 833452-36-1 (3′-Nitro-3,4,5,6-tetrahydro-2H-[1,2′]bipyridinyl-4-yl)-carbaMic acid tert-butyl ester, 98+% C15H22N4O4, MW: 322.36 molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/833452-36-1.gif)
CAS RN: 833452-36-1
(3′-Nitro-3,4,5,6-tetrahydro-2H-[1,2′]bipyridinyl-4-yl)-carbaMic acid tert-butyl ester, 98+% C15H22N4O4, MW: 322.36
- Product code: SSC-191216
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: 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
833452-36-1 / tert-butyl N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]carbamate
Basic Information
CAS
833452-36-1
Multi CAS
No
Molecular Formula
C15H22N4O4
Molecular Weight
322.360000
Exact Mass
322.164105
InChI
InChI=1S/C15H22N4O4/c1-15(2,3)23-14(20)17-11-6-9-18(10-7-11)13-12(19(21)22)5-4-8-16-13/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,17,20)
InChIKey
JMTRLOQMXIFTGG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
85.5
TPSA
97.6
LogP / Solubility
WLOGP
2.48
MLOGP
2.2
XLogP3
2.4
Consensus LogP
2.36
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
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
No
Log Kp (skin permeation)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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