Pyrimisulfan

HCID 11407474

기본 정보

CAS: 221205-90-9
표준 SMILES: COCc1cccc(C(O)c2nc(OC)cc(OC)n2)c1NS(=O)(=O)C(F)F
InChIKey: NTBVTCXMRYKRTB-UHFFFAOYSA-N
분자식: C16H19F2N3O6S
평균 분자량: 419.4 g/mol
단동위원소 질량: 419.09626277

개요

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.

이름 및 식별자

우선 이름: Pyrimisulfan
IUPAC: N-[2-[(4,6-dimethoxypyrimidin-2-yl)-hydroxymethyl]-6-(methoxymethyl)phenyl]-1,1-difluoromethanesulfonamide
영어명: Pyrimisulfan
분자식: C16H19F2N3O6S
분자량: 419.4

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 128 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 11
회전 가능 결합 수: 9
무거운 원자 수: 28
형식 전하: 0
복잡도: 567

실험 및 물리화학적 성질

Pesticides · 2건

Herbicides

Active substance -> EU Pesticides database: Not approved

물리화학적 성질

녹는점: 76 · 76-77 °C
끓는 점: 550.8 · 550.8±60.0 °C(Predicted)
밀도: 1.433 · 1.433±0.06 g/cm3(Predicted)
산도 계수 (pKa): 5.57 · 5.57±0.10(Predicted)
EPA: 2 · Methanesulfonamide, N-[2-[(4,6-dimethoxy-2-pyrimidinyl)hydroxymethyl]-6-(methoxymethyl)phenyl]-1,1-difluoro- (221205-90-9)

안전 및 규제

GHS 분류

GHS Classification · 4건

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.