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CAS 214360-81-3 5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-indan-1-one molecular structure lightbox
CAS RN: 214360-81-3

5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-indan-1-one

  • Product code: SSC-102790
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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 214360-81-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

214360-81-3 / 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-one

Standard CAS: 214360-81-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
214360-81-3
Multi CAS
No
Molecular Formula
C15H19BO3
Molecular Weight
258.120000
Exact Mass
258.142725
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C(=O)CC3
InChI
InChI=1S/C15H19BO3/c1-14(2)15(3,4)19-16(18-14)11-6-7-12-10(9-11)5-8-13(12)17/h6-7,9H,5,8H2,1-4H3
InChIKey
CKYFZKMPRIVFKW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
74.81
TPSA
35.53

LogP / Solubility

WLOGP
2.11
MLOGP
1.87
XLogP3
2.11
Consensus LogP
2.03
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
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)
-2.79

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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