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CAS 1112209-32-1 2-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde molecular structure lightbox
CAS RN: 1112209-32-1

2-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

  • Product code: SSC-012066
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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 1112209-32-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1112209-32-1 / 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

2-CHLORO-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZALDEHYDE | MFCD18731011 | (4-Chloro-3-formylphenyl)boronic acid pinacol ester

Standard CAS: 1112209-32-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1112209-32-1
Multi CAS
No
Molecular Formula
C13H16BClO3
Molecular Weight
266.530000
Exact Mass
266.088102
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)Cl)C=O
InChI
InChI=1S/C13H16BClO3/c1-12(2)13(3,4)18-14(17-12)10-5-6-11(15)9(7-10)8-16/h5-8H,1-4H3
InChIKey
HRDRVQQDFZQKNR-UHFFFAOYSA-N
Synonyms
2-CHLORO-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZALDEHYDE MFCD18731011 (4-Chloro-3-formylphenyl)boronic acid pinacol ester 2-Chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde SCHEMBL18981594

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
72.56
TPSA
35.53

LogP / Solubility

WLOGP
2.45
MLOGP
2.17
XLogP3
2.45
Consensus LogP
2.36
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
Class (SILICOS-IT)
Poorly 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)
-2.61

Drug-likeness / Medicinal Chemistry

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

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