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CAS 1401165-14-7 1-BOC-2,3-Dihydropyrrole-4-boronic acid, pinacol ester molecular structure lightbox
CAS RN: 1401165-14-7

1-BOC-2,3-Dihydropyrrole-4-boronic acid, pinacol ester

  • Product code: SSC-050607
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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: ＞97%
  • 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 1401165-14-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

1401165-14-7 / tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrole-1-carboxylate

Standard CAS: 1401165-14-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1401165-14-7
Multi CAS
No
Molecular Formula
C15H26BNO4
Molecular Weight
295.180000
Exact Mass
295.195489
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(CC2)C(=O)OC(C)(C)C
InChI
InChI=1S/C15H26BNO4/c1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16/h10H,8-9H2,1-7H3
InChIKey
JSTANYAQYIYMEA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
81.72
TPSA
48

LogP / Solubility

WLOGP
3.14
MLOGP
2.78
XLogP3
3.14
Consensus LogP
3.02
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.29

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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