CAS 1245649-52-8 1-(benzenesulfonyl)-4-chloro-5-nitro-1H-pyrrolo(2,3-b)pyridine (HCID 58394774)

基本情報

CAS: 1245649-52-8
標準SMILES: O=[N+]([O-])c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1Cl
InChIKey: VDNRYINHXTYMIT-UHFFFAOYSA-N
分子式: C13H8ClN3O4S
平均分子量: 337.74 g/mol

名称と識別子

優先名称: 1-(benzenesulfonyl)-4-chloro-5-nitro-1H-pyrrolo(2,3-b)pyridine
IUPAC: 1-(benzenesulfonyl)-4-chloro-5-nitropyrrolo[2,3-b]pyridine
英語名: 4-Chloro-5-nitro-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
分子式: C13H8ClN3O4S
分子量: 337.74

名称と別名

1245649-52-81-(benzenesulfonyl)-4-chloro-5-nitro-1H-pyrrolo[2,3-b]pyridine1-(benzenesulfonyl)-4-chloro-5-nitro-1H-pyrrolo(2,3-b)pyridineRefChem:427076852-360-04-CHLORO-5-NITRO-1-(PHENYLSULFONYL)-1H-PYRROLO[2,3-B]PYRIDINE4-Chloro-5-nitro-1-(phenylsulfonyl)-7-azaindole1H-PYRROLO[2,3-B]PYRIDINE, 4-CHLORO-5-NITRO-1-(PHENYLSULFONYL)-MFCD180727701-(benzenesulfonyl)-4-chloro-5-nitropyrrolo[2,3-b]pyridine1-(beSCHEMBL2273205

名称をさらに表示

4-Chloro-5-nitro-1-(phenylsulfonyl)

SCHEMBL29428770VDNRYINHXTYMIT-UHFFFAOYSA-N4-?Chloro-?5-?nitro-?1-?(phenylsulfonyl)?-?7-?azaindoleVZB64952AKOS025396074PB21252AC-37303AS-51243

データベース識別子

CAS: 1245649-52-8
PubChem CID: 58394774
EC Number: 852-360-0

物性

構造計算による物性

XLogP: 2.9
極性表面積: 106 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 22
形式電荷: 0
複雑度: 526

物理化学的性質

沸点: 539.9 · 539.9±60.0 °C(Predicted)
比重(密度): 1.63 · 1.63±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): -0.67 · -0.67±0.30(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.