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CAS 1313760-59-6 2-(2-(diMethylaMino)ethoxy)phenylboronic acid molecular structure lightbox
CAS RN: 1313760-59-6

2-(2-(diMethylaMino)ethoxy)phenylboronic acid

  • Product code: SSC-038205
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: ≥97%
  • Inventory rows with stock: 6
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1313760-59-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 5 In Stock Shanghai Inquiry
0.1g ≥97% 5 In Stock Hong Kong Inquiry
0.25g -- 5 In Stock Hong Kong Inquiry
0.25g ≥97% 5 In Stock Shanghai Inquiry
1g -- 5 In Stock Beijing Inquiry
1g ≥97% 5 In Stock Shanghai Inquiry

1313760-59-6 / [2-[2-(dimethylamino)ethoxy]phenyl]boronic acid

Standard CAS: 1313760-59-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1313760-59-6
Multi CAS
No
Molecular Formula
C10H16BNO3
Molecular Weight
209.050000
Exact Mass
209.122324
SMILES
B(C1=CC=CC=C1OCCN(C)C)(O)O
InChI
InChI=1S/C10H16BNO3/c1-12(2)7-8-15-10-6-4-3-5-9(10)11(13)14/h3-6,13-14H,7-8H2,1-2H3
InChIKey
WBQFAMKKWIRVOA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
60.32
TPSA
52.93

LogP / Solubility

WLOGP
-0.69
MLOGP
-0.61
XLogP3
-0.69
Consensus LogP
-0.66
Log S (ESOL)
-0.67
Class (ESOL)
Very soluble
Log S (Ali)
-0.77
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.04
Class (SILICOS-IT)
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)
-4.49

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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