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CAS 66472-86-4 3-Aminophenylboronic Acid Hemisulfate molecular structure lightbox
CAS RN: 66472-86-4

3-Aminophenylboronic Acid Hemisulfate

  • Product code: SSC-176165
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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: 25g
  • 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 66472-86-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Beijing Inquiry

66472-86-4 / bis((3-aminophenyl)boronic acid);sulfuric acid

Standard CAS: 66472-86-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
66472-86-4
Multi CAS
Yes
Molecular Formula
B2C12H18N2O8S
Molecular Weight
372.000000
Exact Mass
372.096997
InChI
InChI=1S/2C6H8BNO2.H2O4S/c2*8-6-3-1-2-5(4-6)7(9)10;1-5(2,3)4/h2*1-4,9-10H,8H2;(H2,1,2,3,4)
InChIKey
UKTAURVTSWDIQR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
8
Molar refractivity
95.54
TPSA
207.56

LogP / Solubility

WLOGP
-2.76
MLOGP
-2.4
XLogP3
-2.76
Consensus LogP
-2.64
Log S (ESOL)
-0.63
Class (ESOL)
Very soluble
Log S (Ali)
-0.62
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.03
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)
-6.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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