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CAS 2223047-06-9 2-Amino-3-methylphenylboronic acid pinacol ester molecular structure lightbox
CAS RN: 2223047-06-9

2-Amino-3-methylphenylboronic acid pinacol ester

  • Product code: SSC-107014
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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 2223047-06-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

2223047-06-9 / 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Standard CAS: 2223047-06-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2223047-06-9
Multi CAS
No
Molecular Formula
C13H20BNO2
Molecular Weight
233.120000
Exact Mass
233.158709
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C(=CC=C2)C)N
InChI
InChI=1S/C13H20BNO2/c1-9-7-6-8-10(11(9)15)14-16-12(2,3)13(4,5)17-14/h6-8H,15H2,1-5H3
InChIKey
IGGADZIGHKLFFG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.31
TPSA
44.48

LogP / Solubility

WLOGP
1.88
MLOGP
1.66
XLogP3
1.88
Consensus LogP
1.81
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-2.81

Drug-likeness / Medicinal Chemistry

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

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