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CAS 1093643-90-3 3-(3-benzyloxy-propoxy)-2-(4,4,5,5-tetraMethyl-[1,3,2]dioxaborolan-2-yl)-benzaldehyde molecular structure lightbox
CAS RN: 1093643-90-3

3-(3-benzyloxy-propoxy)-2-(4,4,5,5-tetraMethyl-[1,3,2]dioxaborolan-2-yl)-benzaldehyde

  • Product code: SSC-010630
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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 1093643-90-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1093643-90-3 / 3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

3-(3-(benzyloxy)propoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde | (2-(3-(Benzyloxy)propoxy)-6-formylphenyl)boronic acid pinacol ester | 3-[3-(benzyloxy)propoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

Standard CAS: 1093643-90-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1093643-90-3
Multi CAS
No
Molecular Formula
C23H29BO5
Molecular Weight
396.300000
Exact Mass
396.210804
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC=C2OCCCOCC3=CC=CC=C3)C=O
InChI
InChI=1S/C23H29BO5/c1-22(2)23(3,4)29-24(28-22)21-19(16-25)12-8-13-20(21)27-15-9-14-26-17-18-10-6-5-7-11-18/h5-8,10-13,16H,9,14-15,17H2,1-4H3
InChIKey
FKQXMGLBSLEKLA-UHFFFAOYSA-N
Synonyms
3-(3-(benzyloxy)propoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (2-(3-(Benzyloxy)propoxy)-6-formylphenyl)boronic acid pinacol ester 3-[3-(benzyloxy)propoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde 3-(3-Benzyloxy-propoxy)-2-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzaldehyde SCHEMBL461296

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
9
H-bond acceptors
5
Molar refractivity
113.76
TPSA
53.99

LogP / Solubility

WLOGP
3.78
MLOGP
3.35
XLogP3
3.78
Consensus LogP
3.64
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.46
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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