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CAS 2377607-51-5 2-Carboxy-4-fluorophenylboronic acid pinacol ester molecular structure lightbox
CAS RN: 2377607-51-5

2-Carboxy-4-fluorophenylboronic acid pinacol ester

  • Product code: SSC-115674
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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 2377607-51-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

2377607-51-5 / 5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

Standard CAS: 2377607-51-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2377607-51-5
Multi CAS
No
Molecular Formula
C13H16BFO4
Molecular Weight
266.070000
Exact Mass
266.112567
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)F)C(=O)O
InChI
InChI=1S/C13H16BFO4/c1-12(2)13(3,4)19-14(18-12)10-6-5-8(15)7-9(10)11(16)17/h5-7H,1-4H3,(H,16,17)
InChIKey
DXWJWTCURIMGTD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.08
TPSA
55.76

LogP / Solubility

WLOGP
1.82
MLOGP
1.61
XLogP3
1.82
Consensus LogP
1.75
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
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)
-3.05

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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