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CAS 1152441-29-6 4-Fluoro-3-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)aniline molecular structure lightbox
CAS RN: 1152441-29-6

4-Fluoro-3-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)aniline

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250102 100mg In stock Inquiry
Batchno.20250403 1g In stock Inquiry
Batchno.20251107 250mg In stock Inquiry
Batchno.20250407 5g In stock Inquiry
  • Product code: SSC-014925
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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, 5g
  • 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 1152441-29-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

1152441-29-6 / 4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

4-FLUORO-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)ANILINE | 5-AMINO-2-FLUOROBENZENEBORONIC ACID PINACOL ESTER | MFCD16996293

Standard CAS: 1152441-29-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1152441-29-6
Multi CAS
No
Molecular Formula
C12H17BFNO2
Molecular Weight
237.080000
Exact Mass
237.133637
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)N)F
InChI
InChI=1S/C12H17BFNO2/c1-11(2)12(3,4)17-13(16-11)9-7-8(15)5-6-10(9)14/h5-7H,15H2,1-4H3
InChIKey
FBZFLAGIPHQJBF-UHFFFAOYSA-N
Synonyms
4-FLUORO-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)ANILINE 5-AMINO-2-FLUOROBENZENEBORONIC ACID PINACOL ESTER MFCD16996293 5-AMINO-2-FLUOROPHENYLBORONIC ACID PINACOL ESTER Benzenamine, 4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.53
TPSA
44.48

LogP / Solubility

WLOGP
1.71
MLOGP
1.51
XLogP3
1.71
Consensus LogP
1.64
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
Class (SILICOS-IT)
Moderately 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)
-2.95

Drug-likeness / Medicinal Chemistry

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

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