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CAS 1112208-82-8 2-Fluoro-5-formylphenylboronic acid pinacol ester molecular structure lightbox
CAS RN: 1112208-82-8

2-Fluoro-5-formylphenylboronic acid pinacol ester

  • Product code: SSC-012065
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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 1112208-82-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1112208-82-8 / 4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

2-Fluoro-5-formylphenylboronic acid pinacol ester | RefChem:472469 | 694-038-0

Standard CAS: 1112208-82-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1112208-82-8
Multi CAS
Yes
Molecular Formula
C13H16BFO3
Molecular Weight
250.080000
Exact Mass
250.117653
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)C=O)F
InChI
InChI=1S/C13H16BFO3/c1-12(2)13(3,4)18-14(17-12)10-7-9(8-16)5-6-11(10)15/h5-8H,1-4H3
InChIKey
WHYMLQVABFAGEK-UHFFFAOYSA-N
Synonyms
2-Fluoro-5-formylphenylboronic acid pinacol ester RefChem:472469 694-038-0 4-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde 2-Fluoro-5-formylphenylboronic acid, pinacol ester

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
67.5
TPSA
35.53

LogP / Solubility

WLOGP
1.94
MLOGP
1.71
XLogP3
1.94
Consensus LogP
1.86
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.13
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)
-2.87

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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