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CAS 1328882-30-9 (2-Cyano-4-Methylphenyl)boronic acid molecular structure lightbox
CAS RN: 1328882-30-9

(2-Cyano-4-Methylphenyl)boronic acid

  • Product code: SSC-039604
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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: ＞97%
  • 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 1328882-30-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1328882-30-9 / (2-cyano-4-methylphenyl)boronic acid

Standard CAS: 1328882-30-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1328882-30-9
Multi CAS
No
Molecular Formula
C8H8BNO2
Molecular Weight
160.970000
Exact Mass
161.064809
SMILES
B(C1=C(C=C(C=C1)C)C#N)(O)O
InChI
InChI=1S/C8H8BNO2/c1-6-2-3-8(9(11)12)7(4-6)5-10/h2-4,11-12H,1H3
InChIKey
JNMAPBUMNAHKOU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
45.72
TPSA
64.25

LogP / Solubility

WLOGP
-0.45
MLOGP
-0.4
XLogP3
-0.45
Consensus LogP
-0.43
Log S (ESOL)
-0.86
Class (ESOL)
Very soluble
Log S (Ali)
-0.55
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.45
Class (SILICOS-IT)
Very 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)
-4.02

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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