基本情報
- CAS
91591-63-8- 標準SMILES
Cc1nc(Cl)c(C#N)c(C)c1Cl- InChIKey
UCGWYTUBYASPFG-UHFFFAOYSA-N- 分子式
- C8H6Cl2N2
- 平均分子量
- 201.05 g/mol
- 単同位体質量
- 199.9908036
名称と識別子
- 優先名称
- 2,5-Dichloro-4,6-dimethylpyridine-3-carbonitrile
- IUPAC
- 2,5-dichloro-4,6-dimethylpyridine-3-carbonitrile
- 英語名
- 2,5-Dichloro-4,6-dimethylnicotinonitrile
- 分子式
- C8H6Cl2N2
- 分子量
- 201.05
名称と別名
2,5-dichloro-4,6-dimethylpyridine-3-carbonitrileRefChem:444283639-346-82,5-Dichloro-4,6-dimethylnicotinonitrile91591-63-8MFCD000526312,5-Dichloro-4,6-dimethyl-3-pyridinecarbonitrile3-Pyridinecarbonitrile, 2,5-dichloro-4,6-dimethyl-3-Cyano-2,5-dichloro-4,6-dimethylpyridine2,5-dichloro-3-cyano-4,6-dimethylpyridine2,5-dichloro-4,6-dimethyl-pyridine-3-carbonitrileNSC-341973
名称をさらに表示
2,5-Dichloro-4,6-dimethylnicotinonitrile 95+%3-Pyridinecarbonitrile,2,5-dichloro-4,6-dimethyl-2,5-Dichloro-4,6-dimethylpyridine-3-carbonitrile, 3-Cyano-2,5-dichloro-4,6-dimethylpyridine
3-Pyridinecarbonitrile,5-dichloro-4,6-dimethyl-NSC341973NL7PQ926CNSCHEMBL8471830SCHEMBL29799018DTXSID50319215SBB092706STK724629
データベース識別子
- CAS
91591-63-8- PubChem CID
- 334852
- DTXSID
DTXSID50319215- UNII
- NL7PQ926CN
- EC Number
- 639-346-8
物性
構造計算による物性
- XLogP
- 2.9
- 極性表面積
- 36.7 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 0
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 210
物理化学的性質
- 融点
- 82 °C · 82 °C
- 沸点
- 304.6 · 304.6±37.0 °C(Predicted)
- 比重(密度)
- 1.36 · 1.36
- 貯蔵温度
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- 外見
- solid
- 酸解離定数(Pka)
- -2.79 · -2.79±0.10(Predicted)
- 色
- White
- InChI
- InChI=1S/C8H6Cl2N2/c1-4-6(3-11)8(10)12-5(2)7(4)9/h1-2H3
- InChIKey
- UCGWYTUBYASPFG-UHFFFAOYSA-N
- SMILES
- C1(Cl)=NC(C)=C(Cl)C(C)=C1C#N
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
Warning
H302 (13.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory InformationREACH registered substance: 2,5-dichloro-4,6-dimethylpyridine-3-carbonitrile (EC: 639-346-8)
Hazard Classes and CategoriesAcute Tox. 4 (13.2%)
安全データ
- hs_code
- 2933399990
- risk_code
- 20/21/22-36/37/38
- hazard_code
- Xi,Xn
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
化学と産業
応用分野
使用2,5-Dichloro-4,6-dimethyl-3-pyridinecarbonitrile, can be used for the synthesis of a selective muscarinic receptor 4 (M4) positive allosteric modulator called ML253, which is a potent and brain penetrant compound that is active in a preclinical model of schizophrenia.
上流・下流製品情報
上流原料
下流製品
サプライヤー100 社
常州帝通化工有限公司+86-0519-88298848 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
Changzhou Carman Chemical Co., Ltd.15061933924
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
関連反応
2 件
化合物ノート
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