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CAS 279261-89-1 3,4-DIHYDRO-2H-1,5-BENZODIOXEPIN-7-YLBORONIC ACID molecular structure lightbox
CAS RN: 279261-89-1

3,4-DIHYDRO-2H-1,5-BENZODIOXEPIN-7-YLBORONIC ACID

  • Product code: SSC-128439
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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 279261-89-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

279261-89-1 / 3,4-dihydro-2H-1,5-benzodioxepin-7-ylboronic acid

Standard CAS: 279261-89-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
279261-89-1
Multi CAS
Yes
Molecular Formula
C9H11BO4
Molecular Weight
193.990000
Exact Mass
194.075039
InChI
InChI=1S/C9H11BO4/c11-10(12)7-2-3-8-9(6-7)14-5-1-4-13-8/h2-3,6,11-12H,1,4-5H2
InChIKey
CSNCBPVLUIFJOS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
51.87
TPSA
58.92

LogP / Solubility

WLOGP
-0.47
MLOGP
-0.42
XLogP3
-0.47
Consensus LogP
-0.45
Log S (ESOL)
-1
Class (ESOL)
Very soluble
Log S (Ali)
-0.81
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.65
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)
-4.24

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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