基本情報
- CAS
2365-40-4- 標準SMILES
CC(C)=CCNc1ncnc2nc[nH]c12- InChIKey
HYVABZIGRDEKCD-UHFFFAOYSA-N- 分子式
- C10H13N5
- 平均分子量
- 203.24 g/mol
- 単同位体質量
- 203.11709544
概要
N(6)-dimethylallyladenine is a 6-isopentenylaminopurine in which has the isopentenyl double bond is located between the 2 and 3 positions of the isopentenyl group. It has a role as a cytokinin.
名称と識別子
- 優先名称
- Isopentenyladenine
- IUPAC
- N-(3-methylbut-2-enyl)-7H-purin-6-amine
- 現地名
- 2-メチル-4-(1H-プリン-6-イルアミノ)-2-ブテン
- 英語名
- N6-(delta 2-Isopentenyl)-adenine
- 分子式
- C10H13N5
- 分子量
- 203.24
名称と別名
2365-40-4Isopentenyladenine6-(gamma,gamma-Dimethylallylamino)purineIPADEIsopentenyl adenineDimethylallyladenine1H-Purin-6-amine, N-(3-methyl-2-butenyl)-N(6)-dimethylallyladenineN(6)-(delta(2)-Isopentenyl)adenineN-(3-Methyl-2-butenyl)-1H-purin-6-aminei6AdeN6-(3-Methylbut-2-enyl)adenine
名称をさらに表示
イソペンテニルアデニンN-イソペンテニルアデニンN-(3-メチル-2-ブテニル)-1H-プリン-6-アミンN-(3-メチル-2-ブテニル)アデニン6-[(3-メチル-2-ブテニル)アミノ]-1H-プリンN-(3-メチル-2-ブテニル)-9H-プリン-6-アミン6-[(3-メチル-2-ブテニル)アミノ]-9H-プリンN6-(3-メチル-2-ブテニル)アデニンN6-イソペンテニルアデニンデオキシゼアチンN(6)-(3-メチル-2-ブテニル)アデノシン2-メチル-4-(1H-プリン-6-イルアミノ)-2-ブテンN6-(2-イソペンテニル)アデニンN6-イソペンテニルアデニン (6-(3,3-ジメチルアリルアミノ)プリン), >99%6-(Γ,Γ-ジメチルアリルアミノ)プリンN6-(Δ2-イソペンテニル)アデニン(3-メチル-2-ブテニル)(9H-プリン-6-イル)アミンN-(3-メチルブタ-2-エン-1-イル)-1H-プリン-6-アミン
物性
構造計算による物性
- XLogP
- 2.1
- 極性表面積
- 66.5 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 4
- 回転可能結合数
- 3
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 236
実験および物理化学的性質
Chemical ClassesBiological Agents -> Nucleic Acids and Derivatives
DrugsPharmaceuticals -> Listed in ZINC15
Physical DescriptionSolid; [Sigma-Aldrich MSDS]
Collision Cross Section
145.5 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
145.4 Ų [M+H]+
物理化学的性質
- 融点
- 218 · 218-220 °C
- 沸点
- 318.1 · 318.1±52.0 °C(Predicted)
- 比重(密度)
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- 貯蔵温度
- -20 °C · -20°C
- 溶解性
- DMF(微量)、メタノール(微量)
- 外見
- 個体
- 酸解離定数(Pka)
- 9.36 · 9.36±0.20(Predicted)
- 色
- ホワイトからオフホワイト
- 主な用途
- 農業
- InChI
- InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)
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
This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.
Warning
H315 (66.7%): 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 3 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 Information6-((3-Methyl-2-butenyl)amino)purine: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)
安全データ
- wgk
- 3
- hs_code
- 2933599590
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
説明A purine alkaloid, this base was first isolated from the leaves of Gleditsia triacanthus L., and subsequently discovered in Chidlowia sanguinea and Holar_x0002_rhena floribunda (G. Don.) Dur. et Schinz. The free alkaloid forms colourless crystals and yields crystalline salts and derivatives, e.g. the hydrochloride, m.p. 218-9°C; hydrobromide, m.p. 215-6°C; sulphate, two salts are formed with m.p. 175-6°C and 216-7°C respectively depending upon the amount of acid used in their preparation; picrate, m.p. 246-7°C (dec.); picrolonate, m.p. 229-231 0 C; methiodide, m.p. 227-9°C and the N-benzyl derivative, m.p. 150°C. Oxidation of the alkaloid with KMn04 gives 7-(2:3-dihydroxy-3-methylbutyl)-6-aminopurine which, on periodate oxidation, furnishes 7-(formylmethyl)- 6-aminopurine and Me2CO. Heating the base with Ba(OHh gives one mole each of NH3, C02 and 4-N-(r:r-dimethylallyl)-N-amino-imidazole-5-carboxamide.
使用N6-(2-Isopentenyl)adenine can be used in biological study for cytokinins stimulated expression of stress-related proteins and transcripts in Arabidopsis thaliana with isopentenyltransferase overexpression.
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化合物ノート
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