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CAS 1033745-21-9 (5-Acetylpyridin-3-yl)boronic acid molecular structure lightbox
CAS RN: 1033745-21-9

(5-Acetylpyridin-3-yl)boronic acid

  • Product code: SSC-004870
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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 1033745-21-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1033745-21-9 / (5-acetyl-3-pyridinyl)boronic acid

(5-ACETYLPYRIDIN-3-YL)BORONIC ACID | MFCD10696658 | 5-ACETYLPYRIDINE-3-BORONIC ACID

Standard CAS: 1033745-21-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1033745-21-9
Multi CAS
No
Molecular Formula
C7H8BNO3
Molecular Weight
164.960000
Exact Mass
165.059723
SMILES
B(C1=CC(=CN=C1)C(=O)C)(O)O
InChI
InChI=1S/C7H8BNO3/c1-5(10)6-2-7(8(11)12)4-9-3-6/h2-4,11-12H,1H3
InChIKey
MJFGIOXMWMNLOK-UHFFFAOYSA-N
Synonyms
(5-ACETYLPYRIDIN-3-YL)BORONIC ACID MFCD10696658 5-ACETYLPYRIDINE-3-BORONIC ACID 5-acetylpyridin-3-ylboronic acid (5-ACETYLPYRIDIN-3-YL)BORONICACID

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
44.07
TPSA
70.42

LogP / Solubility

WLOGP
-1.04
MLOGP
-0.92
XLogP3
-1.04
Consensus LogP
-1
Log S (ESOL)
-0.45
Class (ESOL)
Very soluble
Log S (Ali)
-0.16
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.11
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.46

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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