CAS 221006-70-8 (2,6-Dimethoxypyridin-3-yl)boronic acid (HCID 2762707)

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Basic information

CAS: 221006-70-8
Standard SMILES: COc1ccc(B(O)O)c(OC)n1
InChIKey: ADGHSWFUZUADDH-UHFFFAOYSA-N
Molecular formula: C7H10BNO4
Average molar mass: 182.97 g/mol
Monoisotopic mass: 183.0702882

Names & identifiers

Preferred name: (2,6-Dimethoxypyridin-3-yl)boronic acid
IUPAC: (2,6-dimethoxy-3-pyridinyl)boronic acid
English name: 2,6-Dimethoxypyridine-3-boronic acid
Molecular formula: C7H10BNO4
Molecular weight: 182.97

Names & synonyms

(2,6-dimethoxypyridin-3-yl)boronic AcidRefChem:394704623-227-2221006-70-82,6-Dimethoxypyridine-3-boronic acid2,6-Dimethoxypyridin-3-ylboronic acid2,6-Dimethoxy-3-pyridineboronic acidMFCD037882392,6-Dimethoxy-3-pyridylboronic AcidSCHEMBL3214882,6-dimethoxypyridin-3-boronic acid2,6-dimethoxy-pyridin-3-boronic acid

Show more names

3-Borono-2,6-dimethoxypyridine2,6-Dimethoxypyridine-3-Boroni2,6-DIMETHOXY-3-PYRIDYL BORONIC ACID2,6-DIMETHOXYPYRIDINE-5-BORONIC ACID2,6-DIMETHOXYL-5-PYRIDINEBORONIC ACID(2,6-dimethoxypyridin-3-yl)boronicaci(2,6-dimethoxy-3-pyridinyl)boronic acid

RS-1019Boronic acid, (2,6-dimethoxy-3-pyridinyl)-2,6-dimethoxy-pyridiorb2940492DTXSID30376381ADGHSWFUZUADDH-UHFFFAOYSA-NSTL555902TYD-00086

Database identifiers

CAS: 221006-70-8

Properties

Computed structural properties

Topological polar surface area: 71.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 157

Physicochemical properties

Melting point: 128 · 128-130°C
Boiling point: 341.2 · 341.2±52.0 °C(Predicted)
Density: 1.26 · 1.26±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: soluble in Methanol
form: powder or crystals
pka: 7.28 · 7.28±0.58(Predicted)
color: White to Almost white
BRN: 9391039 · 9391039
InChI: 1S/C7H10BNO4/c1-12-6-4-3-5(8(10)11)7(9-6)13-2/h3-4,10-11H,1-2H3
InChIKey: ADGHSWFUZUADDH-UHFFFAOYSA-N
SMILES: COc1ccc(B(O)O)c(OC)n1
CAS DataBase Reference: 221006 · 221006-70-8(CAS DataBase Reference)
UNSPSC Code: 12352103 · 12352103
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning

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 48 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 CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 2
hs_code: 2933399990
risk_code: 36/37/38-36/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
Precautionary statements: P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313

Chemistry & industry

Applications · 1 item

UsesReactant for:Preparation of benzopyranone derivatives as positive GABAA receptor modulatorsPreparation of pyrazine derivatives as orally active corticotropin releasing factor-1 receptor antagonistsMicrowave-enhanced synthesis of trisubstituted pyridazinesPreparation of biaryl derivatives via palladium-catalyzed Suzuki-Miyaura cross-coupling reaction with aryl- or heteroaryl halidesPreparation of 3-arylpyridines via palladium-P Phos catalyzed Suzuki cross coupling