3-[2-(ソジオスルホ)-4-メトキシフェニルアゾ]-4-ヒドロキシ-7-(2,6-ジフルオロ-5-クロロピリミジン-4-イルアミノ)ナフタレン-2-スルホン酸ナトリウム
2-Naphthalenesulfonic acid, 7-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)-4-hydroxy-3-(2-(4-methoxy-2-sulfophenyl)diazenyl)-, sodium salt (1:2)
基本情報
- CAS
68959-17-1- 標準SMILES
COc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(F)nc(F)c4Cl)ccc3c2O)c(S(=O)(=O)[O-])c1.[Na+].[Na+]- InChIKey
HJORILXJGREZJU-UHFFFAOYSA-L- 分子式
- C21H12ClF2N5Na2O8S2
- 平均分子量
- 645.9 g/mol
- 単同位体質量
- 644.9579273
概要
See other relationships...
名称と識別子
- 優先名称
- 2-Naphthalenesulfonic acid, 7-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)-4-hydroxy-3-(2-(4-methoxy-2-sulfophenyl)diazenyl)-, sodium salt (1:2)
- IUPAC
- disodium;7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-4-hydroxy-3-[(4-methoxy-2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
- 現地名
- 3-[2-(ソジオスルホ)-4-メトキシフェニルアゾ]-4-ヒドロキシ-7-(2,6-ジフルオロ-5-クロロピリミジン-4-イルアミノ)ナフタレン-2-スルホン酸ナトリウム
- 英語名
- disodium 7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-4-hydroxy-3-[(4-methoxy-2-sulphonatophenyl)azo]naphthalene-2-sulphonate
- 分子式
- C21H12ClF2N5Na2O8S2
- 分子量
- 645.9080264
名称と別名
EINECS 273-401-368959-17-1DTXSID508900142-(5-Chloro-2,4-difluoro-6-pyrimidylamino)-6-(4-methoxy-2-sulfophenylazo)-5-hydroxy-7-naphthalenesulfonic acid, disodium salt2-Naphthalenesulfonic acid, 7-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)-4-hydroxy-3-(2-(4-methoxy-2-sulfophenyl)diazenyl)-, sodium salt (1:2)7-((5-Chloro-2,4-difluoro-6-pyrimidyl)amino)-3-((4-methoxy-2-sulfophenyl)azo)-4-hydroxy-2-naphthalenesulfonic acid, disodium salt7-((5-Chloro-2,6-difluoropyrimidin-4-yl)amino)-4-hydroxy-3-((4-methoxy-2-sulfophenyl)azo)naphthalene-2-sulfonic acid, disodium salt2-Naphthalenesulfonic acid, 7-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-4-hydroxy-3-[2-(4-methoxy-2-sulfophenyl)diazenyl]-, sodium salt (1:2)RefChem:88603DTXCID00107893985391-83-92-Naphthalenesulfonic acid, 7-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)-4-hydroxy-3-((4-methoxy-2-sulfophenyl)azo)-, disodium salt
名称をさらに表示
物性
構造計算による物性
- 極性表面積
- 223 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 15
- 回転可能結合数
- 5
- 重原子数
- 41
- 形式電荷
- 0
- 複雑度
- 1,070
物理化学的性質
- EPAの化学物質情報
- 2 · 2-Naphthalenesulfonic acid, 7-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)azo]-, disodium salt (68959-17-1)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 16 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
This chemical does not meet GHS hazard criteria for 71.4% (5 of 7) of all reports.
Danger
危険有害性情報
Regulatory Information
Chemical: 2-Naphthalenesulfonic acid, 7-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)azo]-,disodium salt
REACH registered substance: 7-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-4-hydroxy-3-[(4-methoxy-2-sulphophenyl)azo]naphthalene-2-sulphonic acid, sodium salt (EC: 286-839-5)
2-Naphthalenesulfonic acid, 7-(5-chloro-2,6-difluoro-4-pyrimidinyl)amino-4-hydroxy-3-(4-methoxy-2-sulfophenyl)azo-, disodium salt: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Other Safety InformationIMAP assessments - 2-Naphthalenesulfonic acid, 7-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)azo]-,disodium salt: Human health tier I assessment
Hazard Classes and Categories
Skin Sens. 1 (100%)
Skin Sens. 1 (28.6%)
安全データ
- tsca
- TSCA listed
化学と産業
用途と製造
General Manufacturing Information
2-Naphthalenesulfonic acid, 7-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-4-hydroxy-3-[2-(4-methoxy-2-sulfophenyl)diazenyl]-, sodium salt (1:2): ACTIVE
2-Naphthalenesulfonic acid, 7-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-4-hydroxy-3-[2-(4-methoxy-2-sulfophenyl)diazenyl]-, sodium salt (1:?): ACTIVE
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化合物ノート
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