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CAS 1072944-10-5 2-CHLORO-5-FLUORO-3-PICOLINE-4-BORONIC ACID molecular structure lightbox
CAS RN: 1072944-10-5

2-CHLORO-5-FLUORO-3-PICOLINE-4-BORONIC ACID

  • Product code: SSC-008758
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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 1072944-10-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1072944-10-5 / (2-chloro-5-fluoro-3-methyl-4-pyridinyl)boronic acid

(2-Chloro-5-fluoro-3-methylpyridin-4-yl)boronic acid | 2-Chloro-5-fluoro-3-picoline-4-boronic acid | MFCD08277265

Standard CAS: 1072944-10-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1072944-10-5
Multi CAS
No
Molecular Formula
C6H6BClFNO2
Molecular Weight
189.380000
Exact Mass
189.016415
SMILES
B(C1=C(C(=NC=C1F)Cl)C)(O)O
InChI
InChI=1S/C6H6BClFNO2/c1-3-5(7(11)12)4(9)2-10-6(3)8/h2,11-12H,1H3
InChIKey
FTDOMJJSIAKGIB-UHFFFAOYSA-N
Synonyms
(2-Chloro-5-fluoro-3-methylpyridin-4-yl)boronic acid 2-Chloro-5-fluoro-3-picoline-4-boronic acid MFCD08277265 2-Chloro-5-fluoro-3-methylpyridine-4-boronic acid (2-chloro-5-fluoro-3-methyl-4-pyridyl)boronic acid

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
43.77
TPSA
53.35

LogP / Solubility

WLOGP
-0.14
MLOGP
-0.12
XLogP3
-0.14
Consensus LogP
-0.13
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-1.01
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.9
Class (SILICOS-IT)
Very 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)
-3.97

Drug-likeness / Medicinal Chemistry

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

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