4-Amino-m-cresol (HCID 17819)

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

XLogP: 0.9
極性表面積: 46.3 Å²
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 · 2 件

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
LogP: 0.51 at · 0.51 at 22℃
CAS データベース: 2835 · 2835-99-6(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-Amino-3-methyl phenol(2835-99-6)
EPAの化学物質情報: 4 · Phenol, 4-amino-3-methyl- (2835-99-6)

化学的性質

化学的特性Light gray powder

安全と法規制

GHS分類

GHS Classification · 6 件

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 · 3 件

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 · 2 件

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
tsca: TSCA listed
rtecs: GO6826000
ridadr: UN3077
hs_code: 29222900
risk_code: 22-36/37/38-20/21/22
化審法: (3)-707
安衛法: 変異原性物質
hazard_code: Xn
safety_code: 26-37/39-36/37/39-36-24/25
hazard_class: 9
packing_group: III
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Eye Irrit. 2Skin Irrit. 2
ストレージクラス: 11 - Combustible Solids

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 · 4 件

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

5-ヒドロキシ-1H-インダゾール

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

无锡市凯立生物科技有限公司0510-80721533 13327925606 · [email protected]

杭州倍生元生物科技有限公司15700194842 15700194842

補足説明 · 1 件

定義ChEBI: 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.