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CAS 220999-48-4 4-(N,N-DIETHYLAMINOMETHYL)BENZENEBORONIC ACID molecular structure lightbox
CAS RN: 220999-48-4

4-(N,N-DIETHYLAMINOMETHYL)BENZENEBORONIC ACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250621 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-106313
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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: 0.25g, 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 220999-48-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

220999-48-4 / [4-(diethylaminomethyl)phenyl]boronic acid

Standard CAS: 220999-48-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220999-48-4
Multi CAS
No
Molecular Formula
C11H18BNO2
Molecular Weight
207.080000
Exact Mass
207.143059
SMILES
B(C1=CC=C(C=C1)CN(CC)CC)(O)O
InChI
InChI=1S/C11H18BNO2/c1-3-13(4-2)9-10-5-7-11(8-6-10)12(14)15/h5-8,14-15H,3-4,9H2,1-2H3
InChIKey
WGXUKAGOUGPEOL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
62.89
TPSA
43.7

LogP / Solubility

WLOGP
0.21
MLOGP
0.18
XLogP3
0.21
Consensus LogP
0.2
Log S (ESOL)
-1.22
Class (ESOL)
Soluble
Log S (Ali)
-1.41
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
Class (SILICOS-IT)
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)
-3.84

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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