3-아미노벤조산
3-Aminobenzoic Acid
기본 정보
- CAS
87980-11-8- 표준 SMILES
Nc1cccc(C(=O)O)c1- InChIKey
XFDUHJPVQKIXHO-UHFFFAOYSA-N- 분자식
- C7H7NO2
- 평균 분자량
- 137.14 g/mol
- 단동위원소 질량
- 137.04767847
개요
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.
이름 및 식별자
- 우선 이름
- 3-Aminobenzoic Acid
- IUPAC
- 3-aminobenzoic acid
- 현지명
- 3-아미노벤조산
- 영어명
- 3-Aminobenzoic acid
- 분자식
- C7H7NO2
- 분자량
- 137.14
이름 및 동의어
3-AMINOBENZOIC ACID99-05-8m-Aminobenzoic acidm-CarboxyanilineBenzoic acid, 3-amino-3-CarboxyanilineMABAmeta-aminobenzoic acidG2X3B3O37UNSC-15012DTXSID3059183CHEBI:42682
이름 더 보기
3-아미노벤조산3-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
데이터베이스 식별자
- 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
물성
구조 계산 물성
- XLogP
- 0.1
- 극성 표면적
- 63.3 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 136
실험 및 물리화학적 성질
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)
물리화학적 성질
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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.
유해성 정보
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%)
독성 정보
Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DG1225000
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzoic acid, 3-amino-: ACTIVE
응용 분야
용도3-Aminobenzoic acid is used as an intermediate for dyes, pesticides and other organic synthesis.
일반 설명3-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.
제조 방법
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.
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