3-アミノ安息香酸
3-Aminobenzoic Acid
基本情報
- CAS
87980-11-8- 標準SMILES
Nc1cccc(C(=O)O)c1- InChIKey
XFDUHJPVQKIXHO-UHFFFAOYSA-N- 分子式
- C7H7NO2
- 平均分子量
- 137.14 g/mol
- 単同位体質量
- 137.04767847
概要
3-aminobenzoic acid is an aminobenzoic acid carrying an amino group at position 3. It is functionally related to a benzoic acid. It is a conjugate acid of a 3-aminobenzoate.
名称と識別子
- 優先名称
- 3-Aminobenzoic Acid
- IUPAC
- 3-aminobenzoic acid
- 現地名
- 3-アミノ安息香酸
- 英語名
- 3-Aminobenzoic acid
- 分子式
- C7H7NO2
- 分子量
- 137.14
名称と別名
3-AMINOBENZOIC ACID99-05-8m-Aminobenzoic acidm-CarboxyanilineBenzoic acid, 3-amino-3-CarboxyanilineMABAmeta-aminobenzoic acidG2X3B3O37UNSC-15012DTXSID3059183CHEBI:42682
名称をさらに表示
3-アミノ安息香酸3-カルボキシアニリン5-アミノ安息香酸m-カルボキシアニリンm-アミノ安息香酸3アミノ安息香酸M‐アミノ安息香酸3-aminobenzoicMETA AMINO BENZOIC ACID3-Abz-OHH-3-ABZ-OHH-M-ABZ-OHBenzaminicacid
RefChem:92961DTXCID8049092202-724-4Benzoic acid, m-amino-Aniline-3-carboxylic acidMFCD00007795Mesalazine EP Impurity Dm-Aminobenzoesaeure
データベース識別子
- CAS
87980-11-8、99-05-8- PubChem CID
- 7419
- DTXSID
DTXSID3059183- ChEMBL
CHEMBL307782- ChEBI
CHEBI:42682- UNII
- G2X3B3O37U
- EC Number
- 202-724-4
- Nikkaji
- J43.331D
物性
構造計算による物性
- XLogP
- 0.1
- 極性表面積
- 63.3 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 3
- 回転可能結合数
- 1
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 136
実験および物理化学的性質
Chemical ClassesNitrogen Compounds -> Aminobenzoic Acids
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP
0.65
0.65
Solubility
5.9 mg/mL at 15 °C
>20.6 [ug/mL] (The mean of the results at pH 7.4)
Melting Point173 °C
Vapor Pressure0.000278 [mmHg]
Physical Description
Solid; [Merck Index]
Solid
Ionization Efficiency
Positive
3.25
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
物理化学的性質
- 融点
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 (78.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 52 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Benzoic acid, 3-amino-
REACH registered substance: 3-aminobenzoic acid (EC: 202-724-4)
Benzoic acid, 3-amino-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryMay cause irritation; May induce methemoglobinemia; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (78.8%)
毒性情報
Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DG1225000
- hs_code
化学と産業
用途と製造
General Manufacturing InformationBenzoic acid, 3-amino-: ACTIVE
応用分野
用途有機合成原料。
使用3-Aminobenzoic acid is used as an intermediate for dyes, pesticides and other organic synthesis.
一般的な説明3-Aminobenzoic acid, popularly known as Mesalazine Impurity E, is a related compound of anti-inflammatory agent Mesalazine. Mesalazine belongs to a group of drugs referred to as aminosalicylates and is generally used in the treatment of inflammatory bowel disease.Pharmaceutical secondary standards for application in quality control, provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards.
調製方法
製造方法3-Aminobenzoic acid is prepared by the reduction of 3-nitrobenzoic acid and used in dye syntheses. Its derivative N,N-dimethyl-3- aminobenzoic acid is also used in the production of dyes.
純化方法Crystallise the acid from water. [Beilstein 14 IV 1092.]
上流・下流製品情報
上流原料
下流製品
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