CAS 163105-90-6 (2-Methoxypyridin-3-yl)boronic acid (HCID 2762709)

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Basic information

CAS: 163105-90-6
Standard SMILES: COc1ncccc1B(O)O
InChIKey: NVOLYUXUHWBCRJ-UHFFFAOYSA-N
Molecular formula: C6H8BNO3
Average molar mass: 152.95 g/mol
Monoisotopic mass: 153.05972352

Names & identifiers

Preferred name: (2-Methoxypyridin-3-yl)boronic acid
IUPAC: (2-methoxy-3-pyridinyl)boronic acid
English name: 2-Methoxypyridine-3-boronic acid
Molecular formula: C6H8BNO3
Molecular weight: 152.94

Names & synonyms

(2-methoxypyridin-3-yl)boronic AcidRefChem:396021672-925-3163105-90-62-Methoxypyridine-3-boronic acid2-Methoxy-3-pyridineboronic acid2-Methoxy-3-pyridylboronic AcidBoronic acid, B-(2-methoxy-3-pyridinyl)-2-Methoxy-3-pyridinyl boronic acidMFCD034115722-methoxypyridin-3-yl-3-boronic acid2-methoxypyridin-3-ylboronic acid

Show more names

AKOS BRN-04742-Methoxypyridine-32-Methoxy-3-pyridyLMethoxy-3-pyridineboronic3-Borono-2-methoxypyridineMethoxypyridinylboronicacid2-Methoxypyridine-3-boronicaci2-methoxypyridine-3-borono acid2-methoxypyridyl-3-boronic acid

(2-methoxy-3-pyridyl)boronic acidBoronic acid, (2-methoxy-3-pyridinyl)-2-methoxy-pyridin-3-boronic acidDTXSID50376383AB14155(2-(methoxy)pyridin-3-yl)boronic acid2-methoxy-3-pyridinylboronic acid(2-methoxy-3-pyridinyl)boronic acid

Database identifiers

CAS: 163105-90-6
PubChem CID: 2762709
DTXSID: DTXSID50376383
ChEMBL: CHEMBL3236609
UNII: RL2Y623VR9
EC Number: 672-925-3
Nikkaji: J1.909.711K

Properties

Computed structural properties

Topological polar surface area: 62.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 122

Physicochemical properties

Melting point: 140 · 140-144 °C
Boiling point: 326.4 · 326.4±52.0 °C(Predicted)
Density: 1.24 · 1.24±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: soluble in Methanol
pka: 6.9 · 6.90±0.58(Predicted)
form: Crystalline Powder
color: White
InChI: InChI=1S/C6H8BNO3/c1-11-6-5(7(9)10)3-2-4-8-6/h2-4,9-10H,1H3
InChIKey: NVOLYUXUHWBCRJ-UHFFFAOYSA-N
SMILES: B(C1=CC=CN=C1OC)(O)O
CAS DataBase Reference: 163105 · 163105-90-6(CAS DataBase Reference)
UNSPSC Code: 12352103 · 12352103
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

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 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

Safety data

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications

Uses2-Methoxypyridine-3-boronic acid is a biochemical reagent that can be used as a biological material or organic compound for life science related research.

General DescriptionMay contain varying amounts of anhydride.