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CAS 850567-47-4 N-METHYLPYRROLE-2-BORONIC ACID, PINACOL ESTER molecular structure lightbox
CAS RN: 850567-47-4

N-METHYLPYRROLE-2-BORONIC ACID, PINACOL ESTER

  • Product code: SSC-192989
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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, 5g
  • Available purity: ≥98%
  • 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 850567-47-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Beijing Inquiry
5g ≥98% 0 Out of Stock Shanghai Inquiry

850567-47-4 / 1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole

Standard CAS: 850567-47-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
850567-47-4
Multi CAS
Yes
Molecular Formula
BC11H18NO2
Molecular Weight
207.080000
Exact Mass
207.143059
InChI
InChI=1S/C11H18BNO2/c1-10(2)11(3,4)15-12(14-10)9-7-6-8-13(9)5/h6-8H,1-5H3
InChIKey
OEQQEXKRORJZPR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.64
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
61.13
TPSA
23.39

LogP / Solubility

WLOGP
1.32
MLOGP
1.17
XLogP3
1.32
Consensus LogP
1.27
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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