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CAS 1040424-52-9 4′-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,1′-biphenyl]-4-carbaldehyde molecular structure lightbox
CAS RN: 1040424-52-9

4′-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,1′-biphenyl]-4-carbaldehyde

  • Product code: SSC-005819
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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 1040424-52-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1040424-52-9 / 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzaldehyde

phenyl(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanone | phenyl[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone | DTXSID50478836

Standard CAS: 1040424-52-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1040424-52-9
Multi CAS
Yes
Molecular Formula
C19H21BO3
Molecular Weight
308.200000
Exact Mass
308.158375
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C3=CC=C(C=C3)C=O
InChI
InChI=1S/C19H21BO3/c1-18(2)19(3,4)23-20(22-18)17-11-9-16(10-12-17)15-7-5-14(13-21)6-8-15/h5-13H,1-4H3
InChIKey
AURICVYXHOKAHM-UHFFFAOYSA-N
Synonyms
phenyl(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanone phenyl[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone DTXSID50478836 RefChem:861690 DTXCID50429646

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
92.98
TPSA
35.53

LogP / Solubility

WLOGP
3.47
MLOGP
3.06
XLogP3
3.47
Consensus LogP
3.33
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.9
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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