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CAS 1072946-00-9 (3-Bromo-2-methoxypyridin-4-yl)boronic acid molecular structure lightbox
CAS RN: 1072946-00-9

(3-Bromo-2-methoxypyridin-4-yl)boronic acid

  • Product code: SSC-008788
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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: ＞97%
  • 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 1072946-00-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1072946-00-9 / (3-bromo-2-methoxy-4-pyridinyl)boronic acid

(3-Bromo-2-methoxypyridin-4-yl)boronic acid | 3-Bromo-2-methoxypyridine-4-boronic acid | MFCD09972108

Standard CAS: 1072946-00-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1072946-00-9
Multi CAS
No
Molecular Formula
C6H7BBrNO3
Molecular Weight
231.840000
Exact Mass
230.970240
SMILES
B(C1=C(C(=NC=C1)OC)Br)(O)O
InChI
InChI=1S/C6H7BBrNO3/c1-12-6-5(8)4(7(10)11)2-3-9-6/h2-3,10-11H,1H3
InChIKey
QOSVTTKSAVKBFO-UHFFFAOYSA-N
Synonyms
(3-Bromo-2-methoxypyridin-4-yl)boronic acid 3-Bromo-2-methoxypyridine-4-boronic acid MFCD09972108 3-bromo-2-methyoxypyridine-4-boronic acid (3-bromo-2-methoxy-4-pyridyl)boronic acid

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
48.31
TPSA
62.58

LogP / Solubility

WLOGP
-0.47
MLOGP
-0.41
XLogP3
-0.47
Consensus LogP
-0.45
Log S (ESOL)
-1.22
Class (ESOL)
Soluble
Log S (Ali)
-1.12
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.02
Class (SILICOS-IT)
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)
-4.47

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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