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CAS 913836-26-7 4-CHLORO-3-NITROBENZENEBORONIC ACID, PINACOL ESTER 98 molecular structure lightbox
CAS RN: 913836-26-7

4-CHLORO-3-NITROBENZENEBORONIC ACID, PINACOL ESTER 98

  • Product code: SSC-204418
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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: ≥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 913836-26-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Beijing Inquiry

913836-26-7 / 2-(4-chloro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 913836-26-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
913836-26-7
Multi CAS
Yes
Molecular Formula
C12H15BCLNO4
Molecular Weight
283.520000
Exact Mass
283.078266
InChI
InChI=1S/C12H15BClNO4/c1-11(2)12(3,4)19-13(18-11)8-5-6-9(14)10(7-8)15(16)17/h5-7H,1-4H3
InChIKey
VEIRGLFECZUCTI-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
4
Molar refractivity
73.82
TPSA
61.6

LogP / Solubility

WLOGP
2.55
MLOGP
2.25
XLogP3
2.55
Consensus LogP
2.45
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly 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)
-2.64

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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