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CAS 1192025-01-6 2-(3-chloro-2-fluorophenyl)-4,4,5,5-tetraMethyl-1,3,2-dioxaborolane molecular structure lightbox
CAS RN: 1192025-01-6

2-(3-chloro-2-fluorophenyl)-4,4,5,5-tetraMethyl-1,3,2-dioxaborolane

  • Product code: SSC-019701
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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 1192025-01-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1192025-01-6 / 2-(3-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(4-Chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | DTXSID60624160 | RefChem:252084

Standard CAS: 1192025-01-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1192025-01-6
Multi CAS
Yes
Molecular Formula
C12H15BClFO2
Molecular Weight
256.510000
Exact Mass
256.083766
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C(=CC=C2)Cl)F
InChI
InChI=1S/C12H15BClFO2/c1-11(2)12(3,4)17-13(16-11)8-6-5-7-9(14)10(8)15/h5-7H,1-4H3
InChIKey
NTHMFEYDRUMMGR-UHFFFAOYSA-N
Synonyms
2-(4-Chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane DTXSID60624160 RefChem:252084 DTXCID60574914 4-Chloro-2-fluorophenylboronic aicd, pinacol ester

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
67.13
TPSA
18.46

LogP / Solubility

WLOGP
2.78
MLOGP
2.45
XLogP3
2.78
Consensus LogP
2.67
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
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)
-2.31

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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