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CAS 1032358-02-3 3,5-DIMETHYLPYRIDINE-4-BORONIC ACID PINACOL ESTER molecular structure lightbox
CAS RN: 1032358-02-3

3,5-DIMETHYLPYRIDINE-4-BORONIC ACID PINACOL ESTER

  • Product code: SSC-004664
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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 1032358-02-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry

1032358-02-3 / 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine | 3,5-Dimethylpyridine-4-boronic acid pinacol ester | DTXSID00670565

Standard CAS: 1032358-02-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1032358-02-3
Multi CAS
No
Molecular Formula
C13H20BNO2
Molecular Weight
233.120000
Exact Mass
233.158709
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=NC=C2C)C
InChI
InChI=1S/C13H20BNO2/c1-9-7-15-8-10(2)11(9)14-16-12(3,4)13(5,6)17-14/h7-8H,1-6H3
InChIKey
PLCYEDJFSPVVLL-UHFFFAOYSA-N
Synonyms
3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine 3,5-Dimethylpyridine-4-boronic acid pinacol ester DTXSID00670565 RefChem:486980 DTXCID40621314

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
69.43
TPSA
31.35

LogP / Solubility

WLOGP
2
MLOGP
1.76
XLogP3
2
Consensus LogP
1.92
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-2.72

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

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P316, P305+P354+P338, P317, P321, P330, P405, and P501

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