![CAS 596817-49-1 [1-(2-CHLORO-PYRIMIDIN-4-YL)-PIPERIDIN-4-YL]-CARBAMIC ACID TERT-BUTYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/596817-49-1.gif)
CAS RN: 596817-49-1
[1-(2-CHLORO-PYRIMIDIN-4-YL)-PIPERIDIN-4-YL]-CARBAMIC ACID TERT-BUTYL ESTER
- Product code: SSC-168209
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
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 |
|---|---|---|---|---|
| 1g | ＞95% | 0 Out of Stock | Beijing | Inquiry |
596817-49-1 / tert-butyl N-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]carbamate
Basic Information
CAS
596817-49-1
Multi CAS
No
Molecular Formula
C14H21CLN4O2
Molecular Weight
312.790000
Exact Mass
312.135304
InChI
InChI=1S/C14H21ClN4O2/c1-14(2,3)21-13(20)17-10-5-8-19(9-6-10)11-4-7-16-12(15)18-11/h4,7,10H,5-6,8-9H2,1-3H3,(H,17,20)
InChIKey
IDPAGRMFQKXGMZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
81.65
TPSA
67.35
LogP / Solubility
WLOGP
2.62
MLOGP
2.32
XLogP3
2.9
Consensus LogP
2.61
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.11
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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