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

HCID 3866161CAS 445264-60-8

Substructure search Find similar structures

Basic information

Standard SMILES: COc1cncc(B2OC(C)(C)C(C)(C)O2)c1
InChIKey: HENXUFOAGXNWKH-UHFFFAOYSA-N
Molecular formula: C12H18BNO3
Average molar mass: 235.09 g/mol
Monoisotopic mass: 235.13797384

Names & identifiers

Preferred name: 3-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
IUPAC: 3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
English name: 3-Methoxypyridine-5-boronic acid pinacol ester
Molecular formula: C12H18BNO3
Molecular weight: 235.09

Names & synonyms

445264-60-83-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridineDTXSID10397599RefChem:280426DTXCID40348458834-020-33-Methoxypyridine-5-boronic acid pinacol ester5-Methoxy-3-pyridineboronic acid pinacol ester3-Methoxy-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridine3-Methoxy-5-pyridineboronic acid pinacol esterMFCD03412068Pyridine, 3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-

Show more names

5-methoxypyridine-3-boryl ester5-methoxy-3-pyridine borate acidpyridineboronic acid pinacol ester5-Methoxy-3-pyridylboronic Acid Pinacol Ester(3-Methoxypyridin-5-yl)boronic acid pinacol est(3-Methoxypyridin-5-yl)boronic acid pinacol ester

(5-METHOXYPYRIDIN-3-YL)BORONIC ACID PINACOL ESTER5-Methoxypyridine-3-boronic acid, pinacol ester3-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-pyridine5-Methoxypyridine-3-boronic acid pinacol esterMethoxypyridine-3-boronic acid,pinacolesterFT-06947713-METHOXY-5-(PINACOLBORANATO)PYRIDINE

Database identifiers

CAS: 445264-60-8
PubChem CID: 3866161
DTXSID: DTXSID10397599
EC Number: 834-020-3

Properties

Computed structural properties

Topological polar surface area: 40.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 267

Physicochemical properties

Melting point: 100 · 100-108℃
Boiling point: 346.34 · 346.340±27.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.067 · 1.067±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: powder to crystal
pka: 4.786 · 4.786±0.10(predicted)
color: White to Almost white
InChI: 1S/C12H18BNO3/c1-11(2)12(3,4)17-13(16-11)9-6-10(15-5)8-14-7-9/h6-8H,1-5H3
InChIKey: HENXUFOAGXNWKH-UHFFFAOYSA-N
SMILES: COc1cncc(c1)B2OC(C)(C)C(C)(C)O2
UNSPSC Code: 12352103 · 12352103
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
WGK Germany: 3 · 3
HS Code: 2933399990 · 2933399990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
hs_code: 2933399990
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Applications · 2 items

Uses3-Methoxypyridine-5-boronic acid pinacol ester is for use in Suzuki-Miyaura aryl-aryl cross-coupling.

Uses5-Methoxy-3-pyridineboronic acid pinacol ester can be used:To synthesize anthracene based bis-pyridine ligand (L), which is employed in the preparation of fluorescent M2L4 type capsules (M= Pt, Zn, Pd, Cu, Ni, Co, and Mn).As a starting material in the synthesis of pyridylmethylpyridine derivatives as potent 11β-hydroxylase (CPY11B1) inhibitors.