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CAS 499769-88-9 2,3-DIHYDRO-1,4-BENZODIOXIN-5-YLBORONIC ACID molecular structure lightbox
CAS RN: 499769-88-9

2,3-DIHYDRO-1,4-BENZODIOXIN-5-YLBORONIC ACID

  • Product code: SSC-156215
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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: ≥95%
  • 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 499769-88-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

499769-88-9 / 2,3-dihydro-1,4-benzodioxin-5-ylboronic acid

Standard CAS: 499769-88-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
499769-88-9
Multi CAS
No
Molecular Formula
BC8H9O4
Molecular Weight
179.970000
Exact Mass
180.059389
InChI
InChI=1S/C8H9BO4/c10-9(11)6-2-1-3-7-8(6)13-5-4-12-7/h1-3,10-11H,4-5H2
InChIKey
MCWPMXPNJVZOTP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
47.26
TPSA
58.92

LogP / Solubility

WLOGP
-0.86
MLOGP
-0.76
XLogP3
-0.86
Consensus LogP
-0.83
Log S (ESOL)
-0.69
Class (ESOL)
Very soluble
Log S (Ali)
-0.41
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.23
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)
-4.43

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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