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CAS 730971-32-1 3-BORONO-4-METHOXYBENZOIC ACID molecular structure lightbox
CAS RN: 730971-32-1

3-BORONO-4-METHOXYBENZOIC ACID

  • Product code: SSC-182544
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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 730971-32-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

730971-32-1 / 3-borono-4-methoxybenzoic acid

Standard CAS: 730971-32-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
730971-32-1
Multi CAS
No
Molecular Formula
BC8H9O5
Molecular Weight
195.970000
Exact Mass
196.054304
InChI
InChI=1S/C8H9BO5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4,12-13H,1H3,(H,10,11)
InChIKey
UENFRNNKQBQROW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
49.78
TPSA
86.99

LogP / Solubility

WLOGP
-0.93
MLOGP
-0.82
XLogP3
-0.93
Consensus LogP
-0.89
Log S (ESOL)
-0.59
Class (ESOL)
Very soluble
Log S (Ali)
-0.5
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.52
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.57

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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