4-アミノ-m-クレゾール
4-Amino-m-cresol
データを補完しています。しばらくしてからページを更新すると最新の内容を表示できます
基本情報
- CAS
2835-99-6- 標準SMILES
Cc1cc(O)ccc1N- InChIKey
QGNGOGOOPUYKMC-UHFFFAOYSA-N- 分子式
- C7H9NO
- 平均分子量
- 123.15 g/mol
- 単同位体質量
- 123.06841391
概要
4-hydroxy-6-methylaniline is a substituted aniline in which the aniline ring carries 4-hydroxy and 6-methyl substituents; a urinary metabolite of lidocaine. It has a role as a drug metabolite. It is a member of phenols and a substituted aniline.
名称と識別子
- 優先名称
- 4-Amino-m-cresol
- IUPAC
- 4-amino-3-methylphenol
- 現地名
- 4-アミノ-m-クレゾール
- 英語名
- 4-Amino-3-methylphenol
- 分子式
- C7H9NO
- 分子量
- 123.15
名称と別名
4-Amino-3-methylphenol4-Amino-m-cresol2835-99-6Phenol, 4-amino-3-methyl-4-amino-3-cresol3-methyl-p-aminophenol4-Amino-3-methyl phenol4-hydroxy-6-methylaniline4-hydroxy-6'-methylalanineNSC 72170DTXSID20492624-OH-6'-methylalanine
名称をさらに表示
4-アミノ-m-クレゾール4-アミノ-m-クレゾル4アミノmクレゾ-ル4-アミノ-3-メチルフェノール4-ヒドロキシ-2-メチルアニリン4‐アミノ‐M‐クレゾール2-AMINO-5-HYDROXYTOLUENEp-Hydroxy-o-toluidine3-Methyl-4-aminophenol4-amino-meta-Amino-M-Cresol
EINECS 220-621-2UNII-12R07I1K8CBRN 2078803CCRIS 8320AI3-1631312R07I1K8CCOLOREX 4AMCJAROCOL 4A3MP
データベース識別子
- CAS
2835-99-6- PubChem CID
- 17819
- DTXSID
DTXSID2049262- ChEMBL
CHEMBL3092390- ChEBI
CHEBI:55546- UNII
- 12R07I1K8C
- EC Number
- 220-621-2
- Nikkaji
- J13.765K
物性
構造計算による物性補完中
- XLogP
- 0.9
- 極性表面積
- 46.3 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 2
- 回転可能結合数
- 0
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 94.9
実験および物理化学的性質
Cosmetics
Cosmetic ingredients (4-Amino-m-Cresol) -> CIR (Cosmetic Ingredient Review)
Hair dyeing
物理化学的性質
- 融点
- 176 · 176-179 °C (lit.)
- 沸点
- 229.26 °C · 229.26°C (rough estimate)
- 比重(密度)
- 1.0877 · 1.0877 (rough estimate)
- 屈折率
- 1.538 · 1.5380 (estimate)
- 貯蔵温度
- Keep in dark place,Inert atmosphere,Room temperature
- 溶解性
- soluble in Methanol
- 酸解離定数(Pka)
- 10.34 · 10.34±0.18(Predicted)
- 外見
- 粉
- 色
- 茶色
- 水溶解度
- 不溶性
- BRN
- 2078803 · 2078803
- 化粧品成分の機能
- ヘアカラーリング
- InChI
- 1S/C7H9NO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,8H2,1H3
- InChIKey
- QGNGOGOOPUYKMC-UHFFFAOYSA-N
- SMILES
- Cc1cc(O)ccc1N
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 0.8% (1 of 130) of reports.
Warning
H302 (99.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 130 reports by companies from 20 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
危険有害性情報
Regulatory Information
Chemical: Phenol, 4-amino-3-methyl-
Status: Active Update: 03-02-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/23006
Phenol, 4-amino-3-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Phenol, 4-amino-3-methyl-: Human health tier II assessment
Hazard Classes and Categories
Acute Tox. 4 (99.2%)
Acute toxicity - category 4
毒性情報
Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org
安全データ
- F
- 8-10-23
- wgk
- 3
化学と産業
用途と製造
UsesCIR ingredient: 4-Amino-m-Cresol
Household ProductsInformation on 21 consumer products that contain 4-Amino-m-cresol in the following categories is provided:
Use ClassificationCosmetics -> Hair dyeing
General Manufacturing InformationPhenol, 4-amino-3-methyl-: ACTIVE
応用分野
用途有機合成原料。
説明4-Amino-3-methylphenol is a metabolite of 3-methyl-4-nitrophenol. It is a major metabolite of carcinogenic o-toluidine and causes DNA damage in the presence of Cu(II).
使用4-Amino-3-methylphenol is a useful reagent for the synthesis of piperidine (piperazine)-amide substituted derivatives as multi-target antipsychotics.4-Amino-3-methylphenol was used in synthesis of a new type of tweezer-molecule in which a strongly preferred binding conformation is generated by convergent, intramolecular hydrogen bonding.
一般的な説明4-Amino-3-methylphenol is a metabolite of 3-methyl-4-nitrophenol. It is a major metabolite of carcinogenic o-toluidine and causes DNA damage in the presence of Cu(II).
調製方法
純化方法Crystallise it from 50% EtOH. [Beilstein 13 H 593, 13 IV 1698.]
上流・下流製品情報
下流製品
補足説明
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