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CAS 1029654-16-7 2,4-DIMETHYLPYRIDINE-3-BORONIC ACID molecular structure lightbox
CAS RN: 1029654-16-7

2,4-DIMETHYLPYRIDINE-3-BORONIC ACID

  • Product code: SSC-004312
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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 1029654-16-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1029654-16-7 / (2,4-dimethyl-3-pyridinyl)boronic acid

2,4-Dimethylpyridine-3-boronic acid | (2,4-dimethylpyridin-3-yl)boronic Acid | MFCD07437923

Standard CAS: 1029654-16-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1029654-16-7
Multi CAS
No
Molecular Formula
C7H10BNO2
Molecular Weight
150.970000
Exact Mass
151.080459
SMILES
B(C1=C(C=CN=C1C)C)(O)O
InChI
InChI=1S/C7H10BNO2/c1-5-3-4-9-6(2)7(5)8(10)11/h3-4,10-11H,1-2H3
InChIKey
BDNGENSUAQQEKF-UHFFFAOYSA-N
Synonyms
2,4-Dimethylpyridine-3-boronic acid (2,4-dimethylpyridin-3-yl)boronic Acid MFCD07437923 SCHEMBL16110848 SCHEMBL29954504

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
43.54
TPSA
53.35

LogP / Solubility

WLOGP
-0.62
MLOGP
-0.55
XLogP3
-0.62
Consensus LogP
-0.6
Log S (ESOL)
-0.72
Class (ESOL)
Very soluble
Log S (Ali)
-0.35
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.25
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)
-4.08

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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