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CAS 214360-57-3 4-N-METHYLCARBOXAMIDOPHENYLBORONIC ACID, PINACOL ESTER molecular structure lightbox
CAS RN: 214360-57-3

4-N-METHYLCARBOXAMIDOPHENYLBORONIC ACID, PINACOL ESTER

  • Product code: SSC-102775
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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: 5g
  • 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 214360-57-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

214360-57-3 / N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

Standard CAS: 214360-57-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
214360-57-3
Multi CAS
No
Molecular Formula
C14H20BNO3
Molecular Weight
261.130000
Exact Mass
261.153624
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)NC
InChI
InChI=1S/C14H20BNO3/c1-13(2)14(3,4)19-15(18-13)11-8-6-10(7-9-11)12(17)16-5/h6-9H,1-5H3,(H,16,17)
InChIKey
AICMMMQOGJNFFG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
75.55
TPSA
47.56

LogP / Solubility

WLOGP
1.35
MLOGP
1.19
XLogP3
1.35
Consensus LogP
1.3
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.36

Drug-likeness / Medicinal Chemistry

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

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