기본 정보
- 표준 SMILES
O=C(O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl- InChIKey
KGVXVPRLBMWZLG-UHFFFAOYSA-N- 분자식
- C14H11Cl2NO3
- 평균 분자량
- 312.1 g/mol
- 단동위원소 질량
- 311.01159857
개요
4'-hydroxydiclofenac is a monocarboxylic acid that is the 4'-hydroxylated metabolite of diclofenac. It has a role as a drug metabolite and an allergen. It is a dichlorobenzene, a monocarboxylic acid, a member of phenols and a secondary amino compound. It is functionally related to a diclofenac.
이름 및 식별자
- 우선 이름
- 4'-Hydroxydiclofenac
- IUPAC
- 2-[2-(2,6-dichloro-4-hydroxyanilino)phenyl]acetic acid
- 영어명
- 2-[((2',6'-Dichloro-4'-hydroxy)phenyl)amino]benzeneacetic acid
- 분자식
- C14H11Cl2NO3
- 분자량
- 312.15
이름 및 동의어
4'-Hydroxydiclofenac64118-84-94'-Hydroxy Diclofenac4-hydroxy diclofenac(o-(2,6-Dichloro-4-hydroxyanilino)phenyl)acetic acidCHEBI:596132-(2-((2,6-Dichloro-4-hydroxyphenyl)amino)phenyl)acetic acidNJF5O599EF4'-OH DCF4'-HYDROXY-DICLOFENAC{2-[(2,6-dichloro-4-hydroxyphenyl)amino]phenyl}acetic acidBRN 4198042
이름 더 보기
4-OHD4'-OHDHydroxydiclofenac4-HYDROXY DICLOFECDiclofenac Impurity 15DICLOFENAC, 4'-HYDROXY-4'-HYDROXYDICLOFENAC STANDARD4′-Hydroxydiclofenac solution
Benzeneacetic acid, 2-((2,6-dichloro-4-hydroxyphenyl)amino)-2-[(2,6-Dichloro-4-hydroxyphenyl)amino]benzeneacetic AcidCHEMBL1030HYDROXYDICLOFENAC, 4'-DTXSID402143262-{2-[(2,6-dichloro-4-hydroxyphenyl)amino]phenyl}acetic acid2-((2,6-Dichloro-4-hydroxyphenyl)amino)benzeneacetic acid(2-((2,6-dichloro-4-hydroxyphenyl)amino)phenyl)acetic acid
데이터베이스 식별자
- CAS
1189656-64-1、64118-84-9- PubChem CID
- 116545
- DTXSID
DTXSID40214326- ChEMBL
CHEMBL1030- ChEBI
CHEBI:59613- UNII
- NJF5O599EF
- EC Number
- 626-698-2、802-396-8
- Nikkaji
- J341.698D
물성
구조 계산 물성
- XLogP
- 3.7
- 극성 표면적
- 69.6 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 20
- 형식 전하
- 0
- 복잡도
- 330
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Metabolite of Diclofenac
LogP3.7
물리화학적 성질
- 녹는점
- 178 · 178-185°C dec.
- 끓는 점
- 432.7 · 432.7±45.0 °C(Predicted)
- 밀도
- 1.52 · 1.520±0.06 g/cm3(Predicted)
- 인화점
- 2 ℃ · 2℃
- 저장 조건
- -20 °C · -20°C
- 용해도
- DMSO, 에탄올 또는 메탄올에 용해됨
- 산도 계수 (pKa)
- 4.17 · 4.17±0.10(Predicted)
- 물리적 상태
- Solid
- 색상
- White to off-white
- BRN
- 4198042 · 4198042
- 안정성
- 감광성
- 주요 응용
- 임상 시험
- InChI
- 1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)
- InChIKey
- KGVXVPRLBMWZLG-UHFFFAOYSA-N
- SMILES
- OC(=O)Cc1ccccc1Nc2c(Cl)cc(O)cc2Cl
화학적 성질
Light Violet Solid
안전 및 규제
GHS 분류
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
유해성 정보
Hazard Classes and Categories
Acute Tox. 3 (100%)
Acute Tox. 3 (100%)
안전 데이터
- wgk
- 3
- rtecs
- AG6542800
- ridadr
- UN 2811 6.1/PG 3
- risk_code
- 25-37/38-41-50/53-36-20/21/22-11
- hazard_code
- T,N,Xn,F
- safety_code
- 26-39-45-60-61-36/37-16
- 위험 등급
- 6.1
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
약리 정보
Metabolism/Metabolites4'-hydroxydiclofenac has known human metabolites that include (2S,3S,4S,5R)-6-[4-[2-(carboxymethyl)anilino]-3,5-dichlorophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid and 2-[2-(2,6-dichloro-4-sulfooxyanilino)phenyl]acetic acid.
Tissue LocationsKidney
Cellular LocationsExtracellular
Metabolite PathwaysDiclofenac Action Pathway
용도 및 제조
Use ClassificationPharmaceuticals -> Transformation products
응용 분야
개요4-hydroxy Diclofenac is a CYP2C9 metabolite of the NSAID diclofenac . By inhibiting COX and subsequently suppressing PGE2 synthesis, it demonstrates anti-inflammatory and analgesic properties.
용도A metabolite of Diclofenac, a nonsteroidal anti-inflammatory compound and cyclooxygenase (COX) inhibitor
일반 설명4′-Hydroxydiclofenac is one of the metabolites of diclofenac, a nonsteroidal anti-inflammatory drug (NSAID) used in human and veterinary medicine.
공급사50 곳
汇智和源生物技术(苏州)有限公司010-59755330 13701268334 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
盐城通铭生物科技有限公司15195160625 · [email protected]
奥夫仑医药（四川）有限公司17336178085 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
深圳市简一生物科技有限公司0755-84826604 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
欧利希（湖北）医药科技有限公司17316404525 17316404525 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
广东方信生物科技有限公司0751-2838688 13376594225 · [email protected]
InvivoChem中国13549236410 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
玺标（上海）科技有限公司18512111473 18512111473 · [email protected]
大赛璐药物手性技术（上海）有限公司021-50460086-9 15921403865 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13376591640 · [email protected]
成都麦卡希化工有限公司028-85632863 18108198598 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
广东顺奥化学试剂有限公司19928586137 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
Cato Research Chemicals Inc.020-81960175 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海一研生物科技有限公司021-69985186 13611928337 · [email protected]
Alfa Chemistry1-516-6625404 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
广州和为医药科技有限公司17612033329 17612033329
Alfa Chemistry+1-5166625404 · [email protected]
Standardpharm Co. Ltd.86-714-3992388 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
武汉多普乐生物医药有限公司+86-02787215551 19945035818 · [email protected]
BOC Sciences16314854226 · [email protected]
北京华威锐科化工科技有限公司89508211 18501085097 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
石家庄耀博医药科技有限公司15633056635 · [email protected]
深圳菲斯生物科技有限公司0755-4000505016 13380397412 · [email protected]
西安莱茵生物科技有限公司86-(0)29-85992781 17792393971 · [email protected]
北京奕博云天科技有限公司13811826434
Novachemistry44-20819178-90 02081917890 · [email protected]
深圳市祥根生物医药有限公司0755-28967200 13631290199 · [email protected]
广州佳途科技股份有限公司020-81960175-877 18933936954 · [email protected]
추가 설명
정의ChEBI: An monocarboxylic acid that is the 4'-hydroxylated metabolite of diclofenac.
관련 반응
4건
연결된 노트
불러오는 중…