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CAS 221006-64-0 Boronic acid, B-(2,3-dihydro-1-oxo-1H-inden-5-yl)- molecular structure lightbox
CAS RN: 221006-64-0

Boronic acid, B-(2,3-dihydro-1-oxo-1H-inden-5-yl)-

  • Product code: SSC-106321
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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: ＞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 221006-64-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

221006-64-0 / (1-oxo-2,3-dihydroinden-5-yl)boronic acid

Standard CAS: 221006-64-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
221006-64-0
Multi CAS
No
Molecular Formula
C9H9BO3
Molecular Weight
175.980000
Exact Mass
176.064474
SMILES
B(C1=CC2=C(C=C1)C(=O)CC2)(O)O
InChI
InChI=1S/C9H9BO3/c11-9-4-1-6-5-7(10(12)13)2-3-8(6)9/h2-3,5,12-13H,1,4H2
InChIKey
ISQJYMCPQRSBNW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
48.92
TPSA
57.53

LogP / Solubility

WLOGP
-0.5
MLOGP
-0.45
XLogP3
-0.5
Consensus LogP
-0.48
Log S (ESOL)
-0.89
Class (ESOL)
Very soluble
Log S (Ali)
-0.64
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.5
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.15

Drug-likeness / Medicinal Chemistry

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

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