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CAS 957346-40-6 1H-Isoindol-1-one, 7-fluoro-2,3-dihydro-5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)- molecular structure lightbox
CAS RN: 957346-40-6

1H-Isoindol-1-one, 7-fluoro-2,3-dihydro-5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-

  • Product code: SSC-211399
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 957346-40-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 1 In Stock Hong Kong Inquiry
0.25g ≥95% 1 In Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

957346-40-6 / 7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one

Standard CAS: 957346-40-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
957346-40-6
Multi CAS
No
Molecular Formula
BC14FH17NO3
Molecular Weight
277.100000
Exact Mass
277.128552
InChI
InChI=1S/C14H17BFNO3/c1-13(2)14(3,4)20-15(19-13)9-5-8-7-17-12(18)11(8)10(16)6-9/h5-6H,7H2,1-4H3,(H,17,18)
InChIKey
DKPBQEJXCUYIOU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.29
TPSA
47.56

LogP / Solubility

WLOGP
1.37
MLOGP
1.21
XLogP3
1.37
Consensus LogP
1.32
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
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)
-3.44

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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