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CAS 2096331-74-5 2-Bromo-N-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetamide molecular structure lightbox
CAS RN: 2096331-74-5

2-Bromo-N-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetamide

  • Product code: SSC-099414
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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 2096331-74-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

2096331-74-5 / 2-bromo-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

Standard CAS: 2096331-74-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2096331-74-5
Multi CAS
No
Molecular Formula
C14H19BBrNO3
Molecular Weight
340.020000
Exact Mass
339.064140
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)NC(=O)CBr
InChI
InChI=1S/C14H19BBrNO3/c1-13(2)14(3,4)20-15(19-13)10-6-5-7-11(8-10)17-12(18)9-16/h5-8H,9H2,1-4H3,(H,17,18)
InChIKey
UVTPWSKSUQJQOW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
84.58
TPSA
47.56

LogP / Solubility

WLOGP
2.32
MLOGP
2.06
XLogP3
2.32
Consensus LogP
2.23
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.16
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)
-3.15

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
1.5

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