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CAS 1451390-85-4 4-Formyl-3-isopropylphenylboronic acid molecular structure lightbox
CAS RN: 1451390-85-4

4-Formyl-3-isopropylphenylboronic acid

  • Product code: SSC-056518
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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: ＞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 1451390-85-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

1451390-85-4 / (4-formyl-3-propan-2-ylphenyl)boronic acid

Standard CAS: 1451390-85-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1451390-85-4
Multi CAS
No
Molecular Formula
C10H13BO3
Molecular Weight
192.020000
Exact Mass
192.095774
SMILES
B(C1=CC(=C(C=C1)C=O)C(C)C)(O)O
InChI
InChI=1S/C10H13BO3/c1-7(2)10-5-9(11(13)14)4-3-8(10)6-12/h3-7,13-14H,1-2H3
InChIKey
JQKAUDYGGHSKEX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
55.74
TPSA
57.53

LogP / Solubility

WLOGP
0.3
MLOGP
0.27
XLogP3
0.3
Consensus LogP
0.29
Log S (ESOL)
-1.34
Class (ESOL)
Soluble
Log S (Ali)
-1.35
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.52
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)
-3.68

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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