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CAS 1072946-50-9 6-Chloro-2-methoxypyridine-3-boronic acid molecular structure lightbox
CAS RN: 1072946-50-9

6-Chloro-2-methoxypyridine-3-boronic acid

  • Product code: SSC-008792
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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: 5g
  • 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 1072946-50-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

1072946-50-9 / (6-chloro-2-methoxy-3-pyridinyl)boronic acid

6-Chloro-2-methoxypyridine-3-boronic acid | (6-Chloro-2-methoxypyridin-3-yl)boronic acid | MFCD11053817

Standard CAS: 1072946-50-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1072946-50-9
Multi CAS
No
Molecular Formula
C6H7BClNO3
Molecular Weight
187.390000
Exact Mass
187.020751
SMILES
B(C1=C(N=C(C=C1)Cl)OC)(O)O
InChI
InChI=1S/C6H7BClNO3/c1-12-6-4(7(10)11)2-3-5(8)9-6/h2-3,10-11H,1H3
InChIKey
QMTFZVCHSRMZJW-UHFFFAOYSA-N
Synonyms
6-Chloro-2-methoxypyridine-3-boronic acid (6-Chloro-2-methoxypyridin-3-yl)boronic acid MFCD11053817 (6-chloro-2-methoxy-3-pyridyl)boronic acid 6-Chloro-2-methoxypyridine-3-boronicacid

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
45.62
TPSA
62.58

LogP / Solubility

WLOGP
-0.58
MLOGP
-0.51
XLogP3
-0.58
Consensus LogP
-0.56
Log S (ESOL)
-0.88
Class (ESOL)
Very soluble
Log S (Ali)
-0.68
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.64
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.27

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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