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CAS 876918-32-0 (3-cyano-4-isobutoxyphenyl)boronic acid molecular structure lightbox
CAS RN: 876918-32-0

(3-cyano-4-isobutoxyphenyl)boronic acid

  • Product code: SSC-197892
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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: ≥95%
  • Inventory rows with stock: 1
  • 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 876918-32-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 1 In Stock Shanghai Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

876918-32-0 / [3-cyano-4-(2-methylpropoxy)phenyl]boronic acid

Standard CAS: 876918-32-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
876918-32-0
Multi CAS
No
Molecular Formula
BC11H14NO3
Molecular Weight
219.050000
Exact Mass
219.106674
InChI
InChI=1S/C11H14BNO3/c1-8(2)7-16-11-4-3-10(12(14)15)5-9(11)6-13/h3-5,8,14-15H,7H2,1-2H3
InChIKey
ZRLYHURWZGCNKP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
61.32
TPSA
73.48

LogP / Solubility

WLOGP
0.27
MLOGP
0.24
XLogP3
0.27
Consensus LogP
0.26
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-1.55
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.79
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)
-3.86

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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