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CAS 1544673-71-3 5-(Aminomethyl)-2-chlorophenylboronic Acid Pinacol Ester molecular structure lightbox
CAS RN: 1544673-71-3

5-(Aminomethyl)-2-chlorophenylboronic Acid Pinacol Ester

  • Product code: SSC-063768
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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 1544673-71-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1544673-71-3 / [4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine

Standard CAS: 1544673-71-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1544673-71-3
Multi CAS
No
Molecular Formula
C13H19BClNO2
Molecular Weight
267.560000
Exact Mass
267.119737
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)CN)Cl
InChI
InChI=1S/C13H19BClNO2/c1-12(2)13(3,4)18-14(17-12)10-7-9(8-16)5-6-11(10)15/h5-7H,8,16H2,1-4H3
InChIKey
ZCLXMFHHNHWENK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
75.06
TPSA
44.48

LogP / Solubility

WLOGP
2.1
MLOGP
1.85
XLogP3
2.1
Consensus LogP
2.02
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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