ピリミスルファン標準品

Pyrimisulfan

HCID 11407474

基本情報

CAS: 221205-90-9
標準SMILES: COCc1cccc(C(O)c2nc(OC)cc(OC)n2)c1NS(=O)(=O)C(F)F
InChIKey: NTBVTCXMRYKRTB-UHFFFAOYSA-N
分子式: C16H19F2N3O6S
平均分子量: 419.4 g/mol
単同位体質量: 419.09626277

概要

N-{2-[(4,6-dimethoxypyrimidin-2-yl)(hydroxy)methyl]-6-(methoxymethyl)phenyl}-1,1-difluoromethanesulfonamide is a member of the class of pyrimidines that is pyrimidine which is substituted by a [2-{[(difluoromethyl)sulfonyl]amino}-3-(methoxymethyl)phenyl](hydroxy)methyl group at position 2 and by methoxy groups at positions 4 and 6. It is a sulfonamide, an aromatic ether, a secondary alcohol, an organofluorine pesticide and a member of pyrimidines.

名称と識別子

優先名称: Pyrimisulfan
IUPAC: N-[2-[(4,6-dimethoxypyrimidin-2-yl)-hydroxymethyl]-6-(methoxymethyl)phenyl]-1,1-difluoromethanesulfonamide
現地名: ピリミスルファン標準品
英語名: Pyrimisulfan
分子式: C16H19F2N3O6S
分子量: 419.4

名称と別名

Pyrimisulfan221205-90-9Pyrimisulfan [ISO]KUH-021Z22U86D91YDTXSID4058021(RS)-2'-((4,6-DIMETHOXYPYRIMIDIN-2-YL)HYDROXYMETHYL)-6'-METHOXYMETHYL-1,1-DIFLUOROMETHANESULFONANILIDEMETHANESULFONAMIDE, N-(2-((4,6-DIMETHOXY-2-PYRIMIDINYL)HYDROXYMETHYL)-6-(METHOXYMETHYL)PHENYL)-1,1-DIFLUORO-pirimisulfanVexisBest PartnerKIH-5996

名称をさらに表示

ピリミスルファン標準品ピリミスルファンN-[2-[4,6-ジメトキシピリミジン-2-イル(ヒドロキシ)メチル]-6-(メトキシメチル)フェニル]ジフルオロメタンスルホンアミド2′-[1-(4,6-ジメトキシピリミジン-2-イル)-1-ヒドロキシメチル]-6′-メトキシメチル-1,1-ジフルオロメタンスルホンアニリドN-[2-(メトキシメチル)-6-[ヒドロキシ(4,6-ジメトキシ-2-ピリミジニル)メチル]フェニル]ジフルオロメタンスルホンアミドN-{2-[(4,6-ジメトキシピリミジン-2-イル)(ヒドロキシ)メチル]-6-(メトキシメチル)フェニル}-1,1-ジフルオロメタンスルホンアミドベストパートナーN-[2-[(4,6-ジメトキシ-2-ピリミジニル)ヒドロキシメチル]-6-(メトキシメチル)フェニル]ジフルオロメタンスルホンアミドPYRIMISULFAN STANDARDPyrimisulfan@100 μg/mL in AcetonitrilePyrimisulfan@1000 μg/mL in Acetonitrile

Methanesulfonamide, N-[2-[(4,6-dimethoxy-2-pyrimidinyl)hydroxymethyl]-6-(methoxymethyl)phenyl]-1,1-difluoro-rac-N-(2-((R)-(4,6-dimethoxypyrimidin-2-yl)(hydroxy)methyl)-6-(methoxymethyl)phenyl)-1,1-difluoromethanesulfonamiderac-N-{2-[(R)-(4,6-dimethoxypyrimidin-2-yl)(hydroxy)methyl]-6-(methoxymethyl)phenyl}-1,1-difluoromethanesulfonamideRefChem:870964DTXCID3031789KIH-021CHEBI:143521N-{2-[(4,6-DIMETHOXYPYRIMIDIN-2-YL)(HYDROXY)METHYL]-6-(METHOXYMETHYL)PHENYL}-1,1-DIFLUOROMETHANESULFONAMIDE

データベース識別子

CAS: 221205-90-9
PubChem CID: 11407474
DTXSID: DTXSID4058021
ChEMBL: CHEMBL2272614
ChEBI: CHEBI:143522
UNII: Z22U86D91Y
EC Number: 808-292-9
Nikkaji: J1.876.119J

物性

構造計算による物性

XLogP: 1.8
極性表面積: 128 Å²
水素結合供与体数: 2
水素結合受容体数: 11
回転可能結合数: 9
重原子数: 28
形式電荷: 0
複雑度: 567

実験および物理化学的性質

Pesticides · 2 件

Herbicides

Active substance -> EU Pesticides database: Not approved

物理化学的性質

融点: 76 · 76-77 °C
沸点: 550.8 · 550.8±60.0 °C(Predicted)
比重(密度): 1.433 · 1.433±0.06 g/cm3(Predicted)
酸解離定数(Pka): 5.57 · 5.57±0.10(Predicted)
EPAの化学物質情報: 2 · Methanesulfonamide, N-[2-[(4,6-dimethoxy-2-pyrimidinyl)hydroxymethyl]-6-(methoxymethyl)phenyl]-1,1-difluoro- (221205-90-9)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (96.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P273, P301+P317, P319, P330, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 29 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.