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CAS 2121511-91-7 3-Chloro-6-fluoro-2-methoxyphenylboronic acid molecular structure lightbox
CAS RN: 2121511-91-7

3-Chloro-6-fluoro-2-methoxyphenylboronic acid

  • Product code: SSC-101330
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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 2121511-91-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

2121511-91-7 / (3-chloro-6-fluoro-2-methoxyphenyl)boronic acid

Standard CAS: 2121511-91-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2121511-91-7
Multi CAS
No
Molecular Formula
C7H7BClFO3
Molecular Weight
204.390000
Exact Mass
204.016080
SMILES
B(C1=C(C=CC(=C1OC)Cl)F)(O)O
InChI
InChI=1S/C7H7BClFO3/c1-13-7-4(9)2-3-5(10)6(7)8(11)12/h2-3,11-12H,1H3
InChIKey
LIZHGYCOMLKKDF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
47.79
TPSA
49.69

LogP / Solubility

WLOGP
0.17
MLOGP
0.15
XLogP3
0.17
Consensus LogP
0.16
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.36
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.37
Class (SILICOS-IT)
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)
-3.85

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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