기본 정보
- 표준 SMILES
O=C(O)c1ccccc1Nc1ccccc1- InChIKey
ZWJINEZUASEZBH-UHFFFAOYSA-N- 분자식
- C13H11NO2
- 평균 분자량
- 213.23 g/mol
- 단동위원소 질량
- 213.07897859
개요
Fenamic acid is an aminobenzoic acid that is the N-phenyl derivative of anthranilic acid. It acts as a parent skeleton for the synthesis of several non-steroidal anti-inflammatory drugs. It has a role as a membrane transport modulator. It is an aminobenzoic acid and a secondary amino compound. It is functionally related to an anthranilic acid.
이름 및 식별자
- 우선 이름
- N-Phenylanthranilic Acid
- IUPAC
- 2-anilinobenzoic acid
- 현지명
- N-페닐안트라닐산
- 영어명
- N-Phenylanthranilic acid
- 분자식
- C13H11NO2
- 분자량
- 213.23
이름 및 동의어
N-phenylanthranilic acid91-40-7Fenamic acid2-(Phenylamino)benzoic acid2-Anilinobenzoic acidDiphenylamine-2-carboxylic acidPhenylanthranilic acidBenzoic acid, 2-(phenylamino)-2-CarboxydiphenylamineNSC-215211952VN06WBBDTXSID6059025
이름 더 보기
N-페닐안트라닐산2,2'-IMINODIBENZOIC ACIDUDFFDK11111fenamicaciAKOS AU36-M185Vanadium reagento-anilinobenzoicacidphenylanthranilicacid
CHEBI:34756RefChem:598846DTXCID0048717202-066-8o-Anilinobenzoic acidN-Phenyl-o-aminobenzoic acidN-PhenylanthranilicAnthranilic acid, N-phenyl-
데이터베이스 식별자
- CAS
91-40-7- PubChem CID
- 4386
- DTXSID
DTXSID6059025- ChEMBL
CHEMBL23832- ChEBI
CHEBI:34756- UNII
- 952VN06WBB
- EC Number
- 202-066-8
- Nikkaji
- J4.339G
물성
구조 계산 물성
- XLogP
- 4.4
- 극성 표면적
- 49.3 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 236
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Aminobenzoic Acids
SpringerMaterials PropertiesAngular frequency
LogP3.52
Vapor Pressure0.00000238 [mmHg]
Physical DescriptionSolid; [Merck Index] Off-white powder; [Alfa Aesar MSDS]
Collision Cross Section144.5 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- 녹는점
- 182 · 182-185 °C (lit.)
- 끓는 점
- 353.22 °C · 353.22°C (rough estimate)
- 밀도
- 1.1544 · 1.1544 (rough estimate)
- 굴절률
- 1.57 · 1.5700 (estimate)
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 125 mg/mL · DMSO: 125 mg/mL (586.22 mM)
- 산도 계수 (pKa)
- 5.28 · pKa 5.28(5–10%aq. acetone t=25±0.1 I=0.11) (Uncertain)
- 물리적 상태
- 고운 가루
- 색상
- 연한 회색-녹색
- 수용성
- 불용성
- Merck
- 14 · 14,7273
- BRN
- 1456607 · 1456607
- 주요 응용
- 펩타이드 합성
- InChI
- 1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)
- InChIKey
- ZWJINEZUASEZBH-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccccc1Nc2ccccc2
- EPA
- Phenylanthranilic acid (91-40-7)
화학적 성질
LIGHT GREY-GREEN TO YELLOW-GREEN FINE POWDER
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzoic acid, 2-(phenylamino)-
Benzoic acid, 2-(phenylamino)-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses renal changes (tubules and glomeruli) and proteinuria in 7-day intermittent oral studies of rats; [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS] See Diphenylamine. See Benzoic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CB3730000
- 독성
- LD50 ipr-mus: 235 mg/kg RPTOAN 37,105,74
- HS 번호
- 29224995
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-24/25
- 위험 등급
- IRRITANT
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects.
A class of drugs that act by selective inhibition of calcium influx through cellular membranes.
용도 및 제조
Uses
Used to detect vanadium in steel; [Merck Index] Has chloride and potassium channel-blocking activity. [ChemIDplus]
Metal Extraction and Refining [Category: Industry]
General Manufacturing InformationBenzoic acid, 2-(phenylamino)-: ACTIVE
응용 분야
용도N-Phenylanthranilic acid is used in biological studies for inhibitors of aldo-keto reductase 1C3 based on N-phenyl-aminobenzoates.
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추가 설명
정의ChEBI: An aminobenzoic acid that is the N-phenyl derivative of anthranilic acid. It acts as a parent skeleton for the synthesis of several non-steroidal anti-inflammatory drugs.
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