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CAS 400801-82-3 Tert-Butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5,6-dihydropyridine-1(2H)-carboxylate molecular structure lightbox
CAS RN: 400801-82-3

Tert-Butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5,6-dihydropyridine-1(2H)-carboxylate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250828 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-148024
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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: ≥95%
  • 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 400801-82-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

400801-82-3 / tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

Standard CAS: 400801-82-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
400801-82-3
Multi CAS
No
Molecular Formula
C17H21N3O2
Molecular Weight
299.370000
Exact Mass
299.163377
InChI
InChI=1S/C17H21N3O2/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/h4-6,8,11H,7,9-10H2,1-3H3,(H,18,19)
InChIKey
XROZMXLDMSBVFX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.41
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
86.49
TPSA
58.22

LogP / Solubility

WLOGP
3.59
MLOGP
3.17
XLogP3
2.4
Consensus LogP
3.05
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2

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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