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CAS 1171891-42-1 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine molecular structure lightbox
CAS RN: 1171891-42-1

3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Product Availability

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250620 100mg In stock Shanghai, Chengdu Inquiry
Batchno.20260325 1g In stock Shanghai, Chengdu Inquiry
Batchno.20250726 250mg In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20260227 25g In stock Shanghai, Chengdu Inquiry
Batchno.20260502 5g In stock Chengdu Inquiry
  • Product code: SSC-017031
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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: 5g
  • 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 1171891-42-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

1171891-42-1 / 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine | DTXSID80590414 | 3-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Standard CAS: 1171891-42-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1171891-42-1
Multi CAS
Yes
Molecular Formula
C12H18BNO2
Molecular Weight
219.090000
Exact Mass
219.143059
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CN=C2)C
InChI
InChI=1S/C12H18BNO2/c1-9-6-10(8-14-7-9)13-15-11(2,3)12(4,5)16-13/h6-8H,1-5H3
InChIKey
SYEVQHAWWSEMRN-UHFFFAOYSA-N
Synonyms
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine DTXSID80590414 3-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine RefChem:503942 DTXCID30541178

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
64.69
TPSA
31.35

LogP / Solubility

WLOGP
1.69
MLOGP
1.49
XLogP3
1.69
Consensus LogP
1.62
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
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)
-2.86

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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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