N-(2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)methanesulfonamide

HCID 59564698

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Basic information

CAS: 1083326-75-3
Standard SMILES: COc1ncc(B2OC(C)(C)C(C)(C)O2)cc1NS(C)(=O)=O
InChIKey: NLKPUGUGRJNIMU-UHFFFAOYSA-N
Molecular formula: C13H21BN2O5S
Average molar mass: 328.2 g/mol
Monoisotopic mass: 328.12642317

Names & identifiers

Preferred name: N-(2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)methanesulfonamide
IUPAC: N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanesulfonamide
English name: N-[2-METHOXY-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-3-PYRIDINYL]-METHANESULFONAMIDE
Molecular formula: C13H21BN2O5S
Molecular weight: 328.19

Names & synonyms

1083326-75-3N-(2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)methanesulfonamideN-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]methanesulfonamideMFCD12964555N-[2-METHOXY-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-3-PYRIDINYL]-METHANESULFONAMIDE6-Methoxy-5-(methylsulfonamido)pyridine-3-boronic acid pinacol esterN-[2-(Methyloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanesulfonamideC13H21BN2O5SSCHEMBL109782DTXSID50732405NLKPUGUGRJNIMU-UHFFFAOYSA-NAKOS016012119

Show more names

Methanesulfonamide, N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-

(6-METHOXY-5-(METHYLSULFONAMIDO)PYRIDIN-3-YL)BORONIC ACID PINACOL ESTERDA-47966PS-13076CS-0061094F320643A1-11113(6-Methoxy-5-(methylsulfonamido)pyridin-3-yl)boronic acid pinacol ester, 97%N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridyl]methanesulfonamide

Database identifiers

CAS: 1083326-75-3
PubChem CID: 59564698
DTXSID: DTXSID50732405

Properties

Computed structural properties

Topological polar surface area: 95.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 4
Heavy atoms: 22
Formal charge: 0
Complexity: 489

Physicochemical properties

Boiling point: 452.8 · 452.8±55.0 °C(Predicted)
Density: 1.24 · 1.24±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 6.62 · 6.62±0.50(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C13H21BN2O5S/c1-12(2)13(3,4)21-14(20-12)9-7-10(16-22(6,17)18)11(19-5)15-8-9/h7-8,16H,1-6H3
InChIKey: NLKPUGUGRJNIMU-UHFFFAOYSA-N
SMILES: CS(NC1=CC(B2OC(C)(C)C(C)(C)O2)=CN=C1OC)(=O)=O
Symbol(GHS): 5 · GHS05,GHS02
Signal word: Danger
Hazard statements: 314 · H314-H225
Precautionary statements: 501 · P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405

Safety & regulation

Safety data

Signal word: Danger
Symbol(GHS): GHS05,GHS02
Hazard statements: H314-H225
Precautionary statements: P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405