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CAS 843662-48-6 3-(3-boronophenyl)-(2E)-2-Propenoic acid molecular structure lightbox
CAS RN: 843662-48-6

3-(3-boronophenyl)-(2E)-2-Propenoic acid

  • Product code: SSC-191886
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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 843662-48-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

843662-48-6 / 3-(3-boronophenyl)prop-2-enoic acid

Standard CAS: 843662-48-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
843662-48-6
Multi CAS
Yes
Molecular Formula
BC9H9O4
Molecular Weight
191.980000
Exact Mass
192.059389
InChI
InChI=1S/C9H9BO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6,13-14H,(H,11,12)/b5-4+
InChIKey
QCHIEOGZUMAQKI-SNAWJCMRSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
52.94
TPSA
77.76

LogP / Solubility

WLOGP
-0.54
MLOGP
-0.47
XLogP3
-0.54
Consensus LogP
-0.52
Log S (ESOL)
-0.81
Class (ESOL)
Very soluble
Log S (Ali)
-0.75
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.82
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)
-4.27

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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