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CAS 1092485-88-5 2-(3,5-Dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane molecular structure lightbox
CAS RN: 1092485-88-5

2-(3,5-Dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

  • Product code: SSC-010457
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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 1092485-88-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1092485-88-5 / 2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3,5-Dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | 3,5-dichloro-4-fluorophenylboronic acid, pinacol ester | MFCD15143599

Standard CAS: 1092485-88-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1092485-88-5
Multi CAS
Yes
Molecular Formula
C12H14BCl2FO2
Molecular Weight
291.000000
Exact Mass
290.044793
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C(=C2)Cl)F)Cl
InChI
InChI=1S/C12H14BCl2FO2/c1-11(2)12(3,4)18-13(17-11)7-5-8(14)10(16)9(15)6-7/h5-6H,1-4H3
InChIKey
AISYFYGVRMYFTA-UHFFFAOYSA-N
Synonyms
2-(3,5-Dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane 3,5-dichloro-4-fluorophenylboronic acid, pinacol ester MFCD15143599 3,5-Dichloro-4-fluorophenylboronic acid pinacol ester SCHEMBL2523103

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
72.14
TPSA
18.46

LogP / Solubility

WLOGP
3.43
MLOGP
3.03
XLogP3
3.43
Consensus LogP
3.3
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.52
Class (SILICOS-IT)
Slightly 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)
-2.06

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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