基本情報
- CAS
22668-01-5- 標準SMILES
O=C(Cn1ccnc1[N+](=O)[O-])NCCO- InChIKey
WCDWBPCFGJXFJZ-UHFFFAOYSA-N- 分子式
- C7H10N4O4
- 平均分子量
- 214.18 g/mol
- 単同位体質量
- 214.07020481
概要
Etanidazole is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2-nitro-1H-imidazol-1-yl)acetic acid with the amino group of ethanolamine. Used as a radiosensitising agent for hypoxic tumour cells. It has a role as a radiosensitizing agent, an alkylating agent, an antineoplastic agent and a prodrug. It is a member of imidazoles, a monocarboxylic acid amide and a C-nitro compound. It is functionally related to an ethanolamine.
名称と識別子
- 優先名称
- Etanidazole
- IUPAC
- N-(2-hydroxyethyl)-2-(2-nitroimidazol-1-yl)acetamide
- 現地名
- エタニダゾール
- 英語名
- ETANIDAZOLE
- 分子式
- C7H10N4O4
- 分子量
- 214.18
名称と別名
etanidazole22668-01-5RadinylEtanidazolEtanidazolum1H-Imidazole-1-acetamide, N-(2-hydroxyethyl)-2-nitro-NSC-301467SR 2508SR-2508N-(2-hydroxyethyl)-2-(2-nitro-1H-imidazol-1-yl)acetamideN-(2-Hydroxyethyl)-2-nitro-1H-imidazole-1-acetamideNSC 301467
名称をさらに表示
N-(2-ヒドロキシエチル)-1H-イミダゾール-1-アセトアミドN-(2-ヒドロキシエチル)-2-ニトロ-1H-イミダゾール-1-アセトアミドエタニダゾールN-(2-ヒドロキシエチル)-2-(1H-イミダゾール-1-イル)アセトアミドSP-2508Etanidazole (SR-2508)N-(2-Hydroxyethyl)-1H-imidazole-1-acetamiden-(2-hydroxyethyl)-2-nitro-imidazole-1-acetamidn-(2-hydroxyethyl)-2-nitro-1h-imidazole-1-acetamidN-[2-HYDROXYETHYL]-2-NITRO-1H-IMIDAZOLE-1-ACETAMIDE
N-(2-Hydroxyethyl)-2-nitroimidazole-1-acetamide30DKA3Q1HLNSC301467N-(2-Hydroxyethyl)-1-(2-nitro-1-imidazolyl)acetamideCHEBI:75473SR2508RefChem:591350636-578-1
データベース識別子
- CAS
22668-01-5- PubChem CID
- 3276
- DTXSID
DTXSID8045434- ChEMBL
CHEMBL47405- ChEBI
CHEBI:75473- UNII
- 30DKA3Q1HL
- EC Number
- 636-578-1
- Nikkaji
- J23.572E
物性
構造計算による物性
- XLogP
- -1.3
- 極性表面積
- 113 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 5
- 回転可能結合数
- 4
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 242
実験および物理化学的性質
DrugsPharmaceuticals -> Listed in ZINC15
LogP-1.32
Solubility
Water > 100 (mg/mL)
Methanol 60 (mg/mL)
Ethanol 30 (mg/mL)
Chloroform < 1 (mg/mL)
Stability/Shelf LifeBulk: The sample is stable at room temperature for at least one month (HPLC).
Solution: As a 10% solution in water, the chemical is stable for at least 24 hours (HPLC).
物理化学的性質
- 融点
- 162 · 162-163° (Beaman); mp 164.5-165° (Lee)
- 沸点
- 354.3 °C · 354.3°C (rough estimate)
- 比重(密度)
- 1.448 · 1.4480 (rough estimate)
- 屈折率
- 1.67 · 1.6700 (estimate)
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- アセトン（微量）、メタノール（微量）
- 外見
- 個体
- 酸解離定数(Pka)
- 13.74 · 13.74±0.46(Predicted)
- 色
- ホワイトからオフホワイト
- 安定性
- 吸湿性
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 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
毒性情報
Toxicity Data
Mouse(ip): LD50: 3300 mg/kg
Mouse(iv): LD50: 4400 mg/kg
安全データ
- wgk
- 3
- rtecs
- NI3355000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
化学と産業
薬理情報
MeSH Pharmacological Classification
Substances that inhibit or prevent the proliferation of NEOPLASMS.
Drugs used to potentiate the effectiveness of radiation therapy in destroying unwanted cells.
応用分野
使用Etanidazole is a kind of hypoxic radiosensitizer (a drug that sensitizes tumour cells to radiation therapy). Etanidazole is used in conjunction with Paclitaxel (P132500) to treat glioma, and is also used with Carboplatin (C177500) to treat advanced ovarian cancer.
上流・下流製品情報
上流原料
サプライヤー24 社
艾吉析科技（上海）有限公司17717235263 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
LGM Pharma1-(800)-881-8210 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
湖北成海化工有限公司027-59220433 18327245847 · [email protected]
同创医药(苏州)有限公司0512-63263366 18912765016 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
杭州杰恒化工有限公司0571-87396432 · [email protected]
上海寰川实业有限公司021-61478794 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
湖北信康医药化工有限公司027-027-59308705 18871579363 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
天门恒昌化工有限公司027-59322316 15172518801 · [email protected]
Hefei TNJ Chemical Industry Co.,Ltd.+86-0551-65418671 +86-189 4982 3763 · [email protected]
補足説明
定義ChEBI: A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2-nitro-1H-imidazol-1-yl)acetic acid with the amino group of ethanolamine. Used as a radiosensitising agent for hypoxic tumour cells.
関連反応
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