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CAS 1072945-98-2 2-Chloro-5-methoxypyridine-4-boronic acid molecular structure lightbox
CAS RN: 1072945-98-2

2-Chloro-5-methoxypyridine-4-boronic acid

  • Product code: SSC-008787
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.25g, 0.1g, 10g, 5g, 25g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1072945-98-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 3 In Stock Hong Kong Inquiry
0.25g ≥95% 2 In Stock Shanghai Inquiry
0.1g ≥95% 1 In Stock Hong Kong Inquiry
10g ≥95% 1 In Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry
25g ≥95% 0 Out of Stock Shanghai Inquiry

1072945-98-2 / (2-chloro-5-methoxy-4-pyridinyl)boronic acid

RefChem:1077435 | B-(2-Chloro-5-methoxy-4-pyridinyl)boronic acid | 2-Chloro-5-methoxypyridine-4-boronic acid

Standard CAS: 1072945-98-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1072945-98-2
Multi CAS
No
Molecular Formula
C6H7BClNO3
Molecular Weight
187.390000
Exact Mass
187.020751
SMILES
B(C1=CC(=NC=C1OC)Cl)(O)O
InChI
InChI=1S/C6H7BClNO3/c1-12-5-3-9-6(8)2-4(5)7(10)11/h2-3,10-11H,1H3
InChIKey
RIJYQJUSSTXMRQ-UHFFFAOYSA-N
Synonyms
RefChem:1077435 B-(2-Chloro-5-methoxy-4-pyridinyl)boronic acid 2-Chloro-5-methoxypyridine-4-boronic acid (2-Chloro-5-methoxypyridin-4-yl)boronic acid MFCD09972106

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

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