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CAS 238088-31-8 2-Cyanoethylboronic acid, pinacol ester molecular structure lightbox
CAS RN: 238088-31-8

2-Cyanoethylboronic acid, pinacol ester

  • Product code: SSC-115963
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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, 5g, 10g
  • Available purity: >97%
  • Inventory rows with stock: 5
  • 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 238088-31-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Shanghai Inquiry
0.25g >97% 1 In Stock Shenzhen Inquiry
1g >97% 1 In Stock Hong Kong Inquiry
5g >97% 1 In Stock Beijing Inquiry
10g >97% 1 In Stock Hong Kong Inquiry

238088-31-8 / 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanenitrile

Standard CAS: 238088-31-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
238088-31-8
Multi CAS
No
Molecular Formula
C9H16BNO2
Molecular Weight
181.040000
Exact Mass
181.127409
SMILES
B1(OC(C(O1)(C)C)(C)C)CCC#N
InChI
InChI=1S/C9H16BNO2/c1-8(2)9(3,4)13-10(12-8)6-5-7-11/h5-6H2,1-4H3
InChIKey
YCRBWRBCSUVPIG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
51.12
TPSA
42.25

LogP / Solubility

WLOGP
1.99
MLOGP
1.75
XLogP3
1.99
Consensus LogP
1.91
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
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)
-2.41

Drug-likeness / Medicinal Chemistry

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

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