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CAS 1171897-39-4 “[5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridin-3-yl]-carbamic acid tert-butyl ester” molecular structure lightbox
CAS RN: 1171897-39-4

“[5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridin-3-yl]-carbamic acid tert-butyl ester”

Product Availability

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250613 100mg In stock Shanghai Inquiry
Batchno.20250411 1g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20250116 250mg In stock Shanghai, Tianjin Inquiry
Batchno.20251211 25g Out of stock Inquiry
Batchno.20250301 5g In stock Shanghai, Tianjin Inquiry
  • Product code: SSC-017038
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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 1171897-39-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1171897-39-4 / tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate

tert-Butyl (5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)carbamate | MFCD13195277 | TERT-BUTYL 5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIDIN-3-YLCARBAMATE

Standard CAS: 1171897-39-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1171897-39-4
Multi CAS
Yes
Molecular Formula
C16H25BN2O4
Molecular Weight
320.200000
Exact Mass
320.190737
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CN=C2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C16H25BN2O4/c1-14(2,3)21-13(20)19-12-8-11(9-18-10-12)17-22-15(4,5)16(6,7)23-17/h8-10H,1-7H3,(H,19,20)
InChIKey
BYXPGPHNPNIEPY-UHFFFAOYSA-N
Synonyms
tert-Butyl (5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)carbamate MFCD13195277 TERT-BUTYL 5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIDIN-3-YLCARBAMATE 5-(BOC-AMINO)PYRIDINE-3-BORONIC ACID PINACOL ESTER tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]carbamate

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
89.81
TPSA
69.68

LogP / Solubility

WLOGP
2.73
MLOGP
2.41
XLogP3
2.73
Consensus LogP
2.62
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.25
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)
-2.74

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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