기본 정보
- CAS
5728-52-9- 표준 SMILES
O=C(O)Cc1ccc(-c2ccccc2)cc1- InChIKey
QRZAKQDHEVVFRX-UHFFFAOYSA-N- 분자식
- C14H12O2
- 평균 분자량
- 212.24 g/mol
- 단동위원소 질량
- 212.08372962
개요
Biphenyl-4-ylacetic acid is a monocarboxylic acid in which one of the alpha-hydrogens is substituted by a biphenyl-4-yl group. An active metabolite of fenbufen, it is used as a topical medicine to treat muscle inflammation and arthritis. It has a role as a non-steroidal anti-inflammatory drug. It is a member of biphenyls and a monocarboxylic acid. It contains a biphenyl-4-yl group. It is functionally related to an acetic acid.
이름 및 식별자
- 우선 이름
- Felbinac
- IUPAC
- 2-(4-phenylphenyl)acetic acid
- 영어명
- 4-Biphenylacetic acid
- 분자식
- C14H12O2
- 분자량
- 212.24
이름 및 동의어
felbinac4-BIPHENYLACETIC ACID5728-52-9TraxamDolinacNapagelnbiphenyl-4-ylacetic acid4-Carboxymethylbiphenylp-Biphenylylacetic acidFelbinacoFelbinacumLJC 10,141
이름 더 보기
2-([1,1'-biphenyl]-4-yl)acetic acidBIPHENYL-4-ACETIC ACID[1,1'-BIPHENYL]-4-ACETIC ACIDSeltouchCI 83544
L-141LJC-10141FlexfreeDTXSID0045389Ly-61017NSC-1628494WNJ5U8L7CL-83544
데이터베이스 식별자
- CAS
5728-52-9- PubChem CID
- 3332
- DTXSID
DTXSID0045389- ChEMBL
CHEMBL413965- ChEBI
CHEBI:31597- UNII
- 94WNJ5U8L7
- EC Number
- 227-233-2
- Nikkaji
- J105.145H
물성
구조 계산 물성
- XLogP
- 3
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 223
실험 및 물리화학적 성질
Drugs
Pharmaceuticals -> Listed in ZINC15
Pharmaceuticals
Human DrugsPharmaceuticals
물리화학적 성질
- 녹는점
- 159 · 159-160 °C (lit.)
- 끓는 점
- 312.08 °C · 312.08°C (rough estimate)
- 밀도
- 1.1035 · 1.1035 (rough estimate)
- 굴절률
- 1.6 · 1.6000 (estimate)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 50 mg/mL, · DMSO: 용해성50mg/mL, 투명, 무색~노란색
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 4.29 · 4.29±0.10(Predicted)
- 색상
- 베이지색
- 수용성
- 39.27 mg/L · 39.27mg/L(25℃)
- Merck
- 14 · 14,3316
- BRN
- 1211592 · 1211592
- InChI
- InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)
- InChIKey
- QRZAKQDHEVVFRX-UHFFFAOYSA-N
- SMILES
- C1(C2=CC=CC=C2)=CC=C(CC(O)=O)C=C1
화학적 성질
Off-white powder
안전 및 규제
GHS 분류
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 98 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information4-Biphenylylacetic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (100%)
안전 데이터
- wgk
- 3
- rtecs
- DU8229050
- ridadr
- UN 2811 6.1/PG 3
- 독성
- LD50 orally in rats: 164 mg/kg (Sloboda, Osterberg)
- HS 번호
- 29163900
- risk_code
- 23/25-36/37/38-25-36/37/38/63-20/21/22
- hazard_code
- T,Xn
- safety_code
- 26-36/37/39-45-37/39-28A-26/36/3745/60-20-36
- 포장분류
- III
- 위험 등급
- 6.1
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Acute Tox. 3 InhalationAcute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
약리 정보
ATC Code
M02AA08
M - Musculo-skeletal system
QM - Musculo-skeletal system
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.
용도 및 제조
UsesUse (kg; approx.) in Germany (2009): >100
Use ClassificationPharmaceuticals
응용 분야
개요Felbinac Is the active metabolite of the non-steroidal antiinflammatory agent, fenbufen. Applied topically as a gel to joints, it is useful in the symptomatic relief of articular inflammation and pain.
용도4-Biphenylacetic acid was used in the synthesis of gastrosparing non-steroidal antiinflammatory drug.
일반 설명4-Biphenylacetic acid is a potential non-steroidal antiinflammatory agent and forms solid inclusion complex with β-cyclodextrin. 4-Biphenylacetic acid on interaction with quinolone antibacterial agents induces functional blockade of the γ-aminobutyric acid receptors.
상·하류 제품 정보
상류 원료
공급사100 곳
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