基本情報
- CAS
1081821-70-6- 標準SMILES
Cc1cccc(N=Nc2ccc(N(C)C)cc2)c1- InChIKey
LVTFSVIRYMXRSR-UHFFFAOYSA-N- 分子式
- C15H17N3
- 平均分子量
- 239.32 g/mol
- 単同位体質量
- 239.14224756
概要
3-methyl-4'-dimethylaminoazobenzene is a member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at position 3 by a methyl group, while the other is substituted at position 4 by a dimethylamino group. It is a potent liver carcinogen. It has a role as a carcinogenic agent. It is a member of azobenzenes and a tertiary amino compound.
名称と識別子
- 優先名称
- N,N-Dimethyl-4-[2-(3-methylphenyl)diazenyl]benzenamine
- IUPAC
- N,N-dimethyl-4-[(3-methylphenyl)diazenyl]aniline
- 現地名
- 4-(ジメチルアミノ)-3'-アゾベンゼン
- 英語名
- 3'-Methyl-4-dimethylaminoazobenzene
- 分子式
- C15H17N3
- 分子量
- 239.32
名称と別名
55-80-1N,N-Dimethyl-4-(2-(3-methylphenyl)diazenyl)benzenamineN,N-Dimethyl-4-[2-(3-methylphenyl)diazenyl]benzenamineRefChem:2019223'-Methyl-4-dimethylaminoazobenzeneMDAB3'-Mdab4-Dimethylamino-3'-methylazobenzene3'-Me-Dab3'-Methylbuttergelb3'-Methyl-4-(dimethylamino)azobenzeneN,N-Dimethyl-p-(m-tolylazo)aniline
名称をさらに表示
4-(ジメチルアミノ)-3'-アゾベンゼン4-(ジメチルアミノ)-3'-メチルアゾベンゼン4'-(ジメチルアミノ)-3-メチルアゾベンゼン3'-メチル-4-(ジメチルアミノ)アゾベンゼン3'-メチル-N,N-ジメチルアゾベンゼン-4-アミンN,N,3'-トリメチルアゾベンゼン-4-アミン4-(ジメチルアミノ)-5'-メチルアゾベンゼンN,N-ジメチル-3'-メチルアゾベンゼン-4-アミン3-メチル-4'-ジメチルアミノ-[1,1'-アゾビスベンゼン]N,N-ジメチル-4-[(3-メチルフェニル)アゾ]ベンゼンアミン3',N,N-トリメチルアゾベンゼン-4-アミンN,N-ジメチル-p-(m-トリルアゾ)アニリン3'-メチル-DAB3'-メチルDAB3'-メチル-4-ジメチルアミノアゾベンゼンN,N,3′-トリメチルアゾベンゼン-4-アミン4-(ジメチルアミノ)-3′-メチルアゾベンゼン4′-(ジメチルアミノ)-3-メチルアゾベンゼン3′-メチル-N,N-ジメチルアゾベンゼン-4-アミン3′-メチル-4-(ジメチルアミノ)アゾベンゼン3’-mdab3’-me-dab3'Methyl-dab3’-methyl-dab3’-methylbuttergelbmethyldimethylaminoazobenzene
4-(Dimethylamino)-3'-methylazobenzenem'-Methyl-p-dimethylaminoazobenzene3'-Methyl-dabN,N-dimethyl-4-[(3-methylphenyl)diazenyl]aniline3'-Methyl-4-dimethylaminoazobenzen3',N,N-Trimethyl-4-aminoazobenzene3'-Methyldimethylaminoazobenzol4-(N,N-Dimethylamino)-3'-methylazobenzene
データベース識別子
- CAS
1081821-70-6、55-80-1- PubChem CID
- 5934
- DTXSID
DTXSID8020838- ChEMBL
CHEMBL1521514- ChEBI
CHEBI:76329- UNII
- SXK3ZE3U4Q
- EC Number
- 200-243-4
- Nikkaji
- J2.799E
物性
構造計算による物性
- XLogP
- 4.6
- 極性表面積
- 28 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 3
- 重原子数
- 18
- 形式電荷
- 0
- 複雑度
- 267
実験および物理化学的性質
Chemical ClassesDyes -> Azo Dyes
Solubility
In water, 0.4 mg/l @ 25 °C
0.4 [ug/mL] (The mean of the results at pH 7.4)
DecompositionWhen heated to decomposition it emits toxic fumes of /nitrogen oxides/.
Vapor Pressure0.0000352 [mmHg]
Physical DescriptionPowder; [MSDSonline]
Collision Cross Section161.7 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID8020838]
物理化学的性質
- 融点
- 120 °C · 120°C
- 沸点
- 371.98 °C · 371.98°C (rough estimate)
- 比重(密度)
- 0.9908 · 0.9908 (rough estimate)
- 屈折率
- 1.5 · 1.5000 (estimate)
- 酸解離定数(Pka)
- 3.29 · 3.29±0.10(Predicted)
- 外見
- powder to crystal
- 色
- White to Yellow to Orange
- CAS データベース
- 55 · 55-80-1
- EPAの化学物質情報
- -4 · Benzenamine, N,N-dimethyl-4-[(3-methylphenyl)azo]- (55-80-1)
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
危険有害性情報
Hazards SummaryIn chronic high-dose feeding studies of rats and mice: increased liver tumors including carcinomas; [HSDB] Oral LD50 (mouse) = 17,700 mg/kg; [HSDB]
Hazard Classes and CategoriesAcute Tox. 4 (100%)
安全と保護具
Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
毒性情報
Interactions
PHENOBARBITAL ENHANCED GROWTH OF ENZYME-ALTERED ISLANDS INDUCED BY 3'-METHYL-4-(DIMETHYLAMINO)AZOBENZENE IN RATS.
INHIBITION OF CHEMICAL CARCINOGENESIS: EARLY INCR IN TISSUE UPTAKE & MACROMOLECULAR BINDING OF TRITIUM-LABELED METABOLITES OF HEPATOCARCINOGEN, 3'-METHYL-4-DIMETHYLAMINOAZOBENZENE, IN RAT LIVER IN VIVO IN PRESENCE OF TUMOR INHIBITOR, CHLORAMPHENICOL.
EFFECT OF PHENOBARBITAL ADMIN ON HEPATOCYTES CONSTITUTING THE HYPERPLASTIC NODULES INDUCED IN RAT LIVER BY 3'-METHYL-4-DIMETHYLAMINOAZOBENZENE. CYTOCHROME P-450 LOW IN PRECANCEROUS RAT LIVER WAS INDUCTIBLE BY PHENOBARBITAL TREATMENT.
Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Non-Human Toxicity Excerpts
WISTAR RATS FED 0.06% 3'-METHYL-4-DIMETHYLAMINOAZOBENZENE IN BASAL DIET SHOWED 1ST ALPHA FETOPROTEINS POS HEPATOCYTES IN 3 WK; 7TH WK, HYPEPLASTIC ISLETS IN LIVER PARENCHYMA. AFTER 14 WK OF CARCINOGENESIS, ALPHA-FETOPOSITIVE CELL CLUSTERS AND ISLETS FOUND.
MALE SPRAGUE-DAWLEY RATS FED 0.06% 3'-METHYL-4-DIMETHYLAMINOAZOBENZENE IN NORMAL DIET SHOWED MUCIN-PRODUCING CHOLANGIOCARCINOMAS IN ALL 30 ANIMALS; HEPATOCELLULAR COMPONENT IN 3 ANIMALS.
3'-HYDROXYMETHYL-AMINOAZO COMPD SHOWED POTENT MUTAGENIC ACTIVITY TOWARDS S TYPHIMURIUM TA-98 & TA-100 ONLY IN PRESENCE OF 9G SUPERNATANT OF RAT LIVER HOMOGENATE.
PLASMA MEMBRANES ISOLATED & STUDIED FROM PRIMARY HEPATOMAS INDUCED IN RATS BY 3'-METHYL-4-DIMETHYLAMINOAZOBENZENE. DECR IN PHOSPHOLIPIDS & CHOLINE PHOSPHOGLYCERIDES; INCR IN PLASMALOGEN, RELATIVE INCR OF SPHINGOMYELIN & ETHANOLAMINE PHOSPHOLIPIDS.
For more Non-Human Toxicity Excerpts (Complete) data for 3-METHYL-4'-(DIMETHYLAMINO)AZOBENZENE (21 total), please visit the HSDB record page.
Non-Human Toxicity Values
LD50 Mouse oral 17,700 mg/kg
LD50 Mouse ip 1530 mg/kg
安全データ
- tsca
- TSCA listed
- rtecs
- BX8250000
- 毒性
- LD50 oral in rat: 1500mg/kg
- hs_code
- 2927.00.5000
- risk_code
- 40
- safety_code
- 53
- 有毒物質データの
- 55-80-1(Hazardous Substances Data)
化学と産業
薬理情報
Metabolism/Metabolites
CELL-FREE SYSTEM CATALYZES COVALENT BINDING OF (3)H-3'-METHYL-4-DIMETHYLAMINOAZOBENZENE TO YEAST RNA & ENDOGENOUS TISSUE PROTEIN. SUGGEST 2 ELECTROPHILIC METABOLITES.
METABOLITES INVESTIGATED BY MEANS OF TRACER TECHNIQUE WERE: 3-AMINOBENZOIC ACID, 3-AMINO-6-HYDROXYTOLUENE & THEIR N-ACETYLATED PRODUCTS; N-DEMETHYLATED, ARYL HYDROXYLATED & AZO REDUCED PRODUCTS.
Absorption, Distribution and ExcretionMEABOLITES WERE FOUND BOTH IN THE URINE AND IN THE BILE.
用途と製造
UsesNot commercially produced in the US; [HSDB]
U.S. Exports
(1977) No Data
(1979) No Data
U.S. Imports
(1977) No Data
(1979) No Data
U.S. Production
(1977) NOT PRODUCED COMMERCIALLY IN US
(1979) NOT PRODUCED COMMERCIALLY IN US
General Manufacturing InformationBenzenamine, N,N-dimethyl-4-[2-(3-methylphenyl)diazenyl]-: INACTIVE
サプライヤー19 社
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Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Aladdin Scientific[email protected]
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安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
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TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海鑫圭生物科技有限公司15121041756 · [email protected]
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深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
TCI Chemicals (India) Pvt. Ltd.[email protected]
上海迈瑞尔生化科技有限公司18621169109 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
陕西缔都医药化工有限公司+86-29-87569266 +86-17392581500 · [email protected]
補足説明
定義ChEBI: A member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at position 3 by a methyl group, while the other is substituted at position 4 by a dimethylamino group. It is a potent liver carcinogen.
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