基本情報
- CAS
1742-95-6- 標準SMILES
Nc1ccc2c3c(cccc13)C(=O)NC2=O- InChIKey
SSMIFVHARFVINF-UHFFFAOYSA-N- 分子式
- C12H8N2O2
- 平均分子量
- 212.2 g/mol
- 単同位体質量
- 212.0585775
概要
4-amino-1,8-naphthalimide is a dicarboximide and a benzoisoquinoline.
名称と識別子
- 優先名称
- 4-Amino-1,8-naphthalimide
- IUPAC
- 6-aminobenzo[de]isoquinoline-1,3-dione
- 現地名
- 4-アミノナフタルイミド
- 英語名
- 4-AMINO-1,8-NAPHTHALIMIDE
- 分子式
- C12H8N2O2
- 分子量
- 212.2
名称と別名
4-Amino-1,8-naphthalimide1742-95-64-Aminonaphthalimide6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE6-aminobenzo[de]isoquinoline-1,3-dione4-Aminonaphthalene-1,8-dicarboximideDFP 14-amino1,8-naphthalimide6-Amino-1H-benz(de)isoquinoline-1,3(2H)-dioneS529AR2S8BDTXSID6061941CHEBI:40071
名称をさらに表示
4-アミノナフタルイミド4-アミノナフタレン-1,8-ジカルボイミド6-アミノ-2H-ベンゾ[de]イソキノリン-1,3-ジオン6-アミノ-1H-ベンゾ[de]イソキノリン-1,3(2H)-ジオン6-アミノ-2,3-ジヒドロ-1H-ベンゾ[de]イソキノリン-1,3-ジオン4-アミノ-1,8-ナフタレンジカルボイミド4-アミノ-1,8-ナフタレンジカルボキシミド4-アミノ-1,8-ナフタルイミドdfp14-ANITIMTEC-BB SBB0034254-amino-naphthalimid4-Amino-1,8-naphthalimide,98%4-AMINO-1,8-NAPHTHALIMIDE 98%
D-1226-AMINO-BENZO(DE)ISOQUINOLINE-1,3-DIONE6-aminobenzo(de)isoquinoline-1,3-dioneRefChem:517404DTXCID3035559217-110-16-Amino-1H-benzo[de]isoquinoline-1,3(2H)-dione1H-Benz[de]isoquinoline-1,3(2H)-dione, 6-amino-
物性
構造計算による物性
- XLogP
- 1.3
- 極性表面積
- 72.2 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 3
- 回転可能結合数
- 0
- 重原子数
- 16
- 形式電荷
- 0
- 複雑度
- 342
実験および物理化学的性質
DrugsPharmaceuticals -> Listed in ZINC15
物理化学的性質
- 融点
- 360 °C · 360 °C
- 沸点
- 352.04 °C · 352.04°C (rough estimate)
- 比重(密度)
- 1.105 g/mL · 1.105 g/mL at 25 °C(lit.)
- 蒸気圧
- 0 Pa · 0Pa at 25℃
- 屈折率
- 1.6 · 1.6000 (estimate)
- 貯蔵温度
- -20 °C · -20°C
- 溶解性
- DMSOに可溶
- 外見
- オレンジ色の固体。
- 酸解離定数(Pka)
- 9.53 · 9.53±0.20(Predicted)
- 色
- Yellow to brown
- 水溶解度
- 354 mg/L · 354mg/L at 25℃
- 化粧品成分の機能
- ヘアカラーリング
- InChI
- 1S/C12H8N2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,13H2,(H,14,15,16)
- InChIKey
- SSMIFVHARFVINF-UHFFFAOYSA-N
- SMILES
- Nc1ccc2C(=O)NC(=O)c3cccc1c23
- LogP
- 1.08 · 1.08
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
H315 (47%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 83 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
REACH registered substance: 4-aminonaphthalene-1,8-dicarboximide (EC: 217-110-1)
1H-Benzdeisoquinoline-1,3(2H)-dione, 6-amino-: 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.
Hazard Classes and CategoriesSkin Irrit. 2 (47%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DE4081000
- hs_code
- 29251995
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
MeSH Pharmacological ClassificationChemicals and drugs that inhibit the action of POLY(ADP-RIBOSE)POLYMERASES.
用途と製造
General Manufacturing Information1H-Benz[de]isoquinoline-1,3(2H)-dione, 6-amino-: ACTIVE
応用分野
説明The poly(ADP-ribose) polymerases (PARPs) form a family of enzymes with roles in DNA repair and apoptosis, particularly in response to reactive oxygen and nitrogen species. 4-amino-1,8-Naphthalimide (4-ANI) is an inhibitor of PARP (IC50 = 180 nM). It blocks radiation-induced PARP in cancer cells, potentiating the cytotoxicity of γ-radiation, although it is not cytotoxic in the absence of radiation. 4-ANI is used to study the role of PARP activity in various cell systems.
使用The poly(ADP-ribose) polymerases (PARPs) form a family of enzymes with roles in DNA repair and apoptosis, particularly in response to reactive oxygen and nitrogen species. 4-amino-1,8-Naphthalimide (4-ANI) is an inhibitor of PARP (IC50 = 180 nM). It blocks radiation-induced PARP in cancer cells, potentiating the cytotoxicity of γ-radiation, although it is not cytotoxic in the absence of radiation. 4-ANI is used to study the role of PARP activity in various cell systems.
上流・下流製品情報
上流原料
関連反応
3 件
化合物ノート
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