![CAS 400801-83-4 TERT-BUTYL 4-(1H-PYRROLO[2,3-B]PYRIDIN-3-YL)PIPERIDINE-1-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/400801-83-4.gif)
CAS RN: 400801-83-4
TERT-BUTYL 4-(1H-PYRROLO[2,3-B]PYRIDIN-3-YL)PIPERIDINE-1-CARBOXYLATE
- Product code: SSC-148025
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 | Shanghai | Inquiry |
400801-83-4 / tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate
Basic Information
CAS
400801-83-4
Multi CAS
No
Molecular Formula
C17H23N3O2
Molecular Weight
301.400000
Exact Mass
301.179027
InChI
InChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-9-6-12(7-10-20)14-11-19-15-13(14)5-4-8-18-15/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H,18,19)
InChIKey
LUFMOZOQECBNQC-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
3
H-bond donors
1
Molar refractivity
85.88
TPSA
58.22
LogP / Solubility
WLOGP
3.68
MLOGP
3.25
XLogP3
2.7
Consensus LogP
3.21
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.95
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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