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CAS 850589-36-5 2-(AMINOMETHYL)PHENYLBORONIC ACID, HCL molecular structure lightbox
CAS RN: 850589-36-5

2-(AMINOMETHYL)PHENYLBORONIC ACID, HCL

  • Product code: SSC-193042
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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 850589-36-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

850589-36-5 / [2-(aminomethyl)phenyl]boronic acid;hydrochloride

Standard CAS: 850589-36-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
850589-36-5
Multi CAS
No
Molecular Formula
C7H11BCLNO2
Molecular Weight
187.430000
Exact Mass
187.057137
InChI
InChI=1S/C7H10BNO2.ClH/c9-5-6-3-1-2-4-7(6)8(10)11;/h1-4,10-11H,5,9H2;1H
InChIKey
ZNCKJSCNVLQMJK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
51.41
TPSA
66.48

LogP / Solubility

WLOGP
-0.75
MLOGP
-0.66
XLogP3
-0.75
Consensus LogP
-0.72
Log S (ESOL)
-0.77
Class (ESOL)
Very soluble
Log S (Ali)
-0.55
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.49
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)
-4.4

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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