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Salsalate

HCID 5161
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
552-94-3
표준 SMILES
O=C(Oc1ccccc1C(=O)O)c1ccccc1O
InChIKey
WVYADZUPLLSGPU-UHFFFAOYSA-N
분자식
C14H10O5
평균 분자량
258.23 g/mol
단동위원소 질량
258.05282342

개요

Salsalate is a dimeric benzoate ester obtained by intermolecular condensation between the carboxy of one molecule of salicylic acid with the phenol group of a second. It is a prodrug for salycylic acid that is used for treatment of rheumatoid arthritis and osteoarthritis and also shows activity against type II diabetes. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a hypoglycemic agent, an antineoplastic agent, an EC 3.5.2.6 (beta-lactamase) inhibitor, an antirheumatic drug and a prodrug. It is a member of benzoic acids, a member of salicylates, a member of phenols and a benzoate ester. It is functionally related to a salicylic acid.

이름 및 식별자

우선 이름
Salsalate
IUPAC
2-(2-hydroxybenzoyl)oxybenzoic acid
영어명
Sasapyrine
분자식
C14H10O5
분자량
258.23

이름 및 동의어

Salsalate552-94-3sasapyrineSalicylsalicylic acidDisalcid2-Carboxyphenyl salicylateDisalicylic acidSasapyrinumSasapyrin2-(2-hydroxybenzoyl)oxybenzoic acid2-((2-Hydroxybenzoyl)oxy)benzoic acidDisalicylsaeure
이름 더 보기
2-[(2-Hydroxybenzoyl)oxy]benzoic acidArcylateAspirin IMpurity ESalinadiagenSalysalDisalylNobacidSalical
SalsalatoBenzoic acid, 2-hydroxy-, 2-carboxyphenyl esterSalicylic acid, bimolecular esterSalsalatumNSC-49171O-SalicylcylsalicylsaeureSalflexSalicyloxysalicylic acid

데이터베이스 식별자

CAS
552-94-3
PubChem CID
5161
DTXSID
DTXSID1023572
ChEMBL
CHEMBL154111
ChEBI
CHEBI:9014
UNII
V9MO595C9I
EC Number

물성

구조 계산 물성

XLogP
3
극성 표면적
83.8 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
5
회전 가능 결합 수
4
무거운 원자 수
19
형식 전하
0
복잡도
341

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15
Solubility2.46e-01 g/L
Human DrugsBreast Feeding; Lactation; Milk, Human; Analgesic Agents; Anti-inflammatory Agents, Nonsteroidal
Melting Point147 °C
Physical DescriptionSolid
Collision Cross Section · 2건

151.3 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

153.86 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

녹는점
139 · 139-151 °C
끓는 점
361.48 °C · 361.48°C (rough estimate)
밀도
1.3326 · 1.3326 (rough estimate)
굴절률
1.4825 · 1.4825 (estimate)
저장 조건
2 · 2-8°C
용해도
15 mg/mL · DMSO: ≥15mg/mL
물리적 상태
결정성 분말

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Warning

H302 (87.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (87.2%)

독성 정보

Hepatotoxicity · 1건

Prospective studies show that a proportion of patients taking salsalate experience at least transient serum aminotransferase elevations particularly when it is given in higher doses. These abnormalities may resolve even with drug continuation or after dose reduction. Marked aminotransferase elevations (>10 fold elevated) occur rarely except with use of higher doses (4 g daily or more) in a manner similar to aspirin. Clinically apparent liver injury with jaundice from salsalate has not been reported and must be very rare. Salsalate is probably capable of inducing Reye syndrome in a susceptible child or adolescent and, like aspirin, should be avoided in those age groups.

Drug Induced Liver Injury · 6건

Drug Induced Liver Injury Rank (DILIrank 2.0)

Salsalate

vLess-DILI-concern

3

Warnings & precautions

DOI:10.1016/j.drudis.2016.02.015

Effects During Pregnancy and Lactation◉ Summary of Use during Lactation

안전 데이터

화학 및 산업

약리 정보

ATC Code · 2건

N - Nervous system

QN - Nervous system

Protein BindingSalicylate: 90-95% bound at plasma salicylate concentrations <100 mcg/mL; 70-85% bound at concentrations of 100-400 mcg/mL; 25-60% bound at concentrations >400 mcg/mL.
Pharmacodynamics · 1건

Salsalate is a nonsteroidal anti-inflammatory agent for oral administration. Salsalate's mode of action as an anti-inflammatory and antirheumatic agent may be due to inhibition of synthesis and release of prostaglandins. The usefulness of salicylic acid, the active in vivo product of salsalate, in the treatment of arthritic disorders has been established. In contrast to aspirin, salsalate causes no greater fecal gastrointestinal blood loss than placebo.

Mechanism of Action · 1건

The mode of anti-inflammatory action of salsalate and other nonsteroidal anti-inflammatory drugs is not fully defined, but appears to be primarily associated with inhibition of prostaglandin synthesis. This inhibition of prostaglandin synthesis is done through the inactivation of cyclooxygenase-1 (COX-1) and COX-2, which are reponsible for catalyzing the formation of prostaglandins in the arachidonic acid pathway. Although salicylic acid (the primary metabolite of salsalate) is a weak inhibitor of prostaglandin synthesis in vitro, salsalate appears to selectively inhibit prostaglandin synthesis in vivo, providing anti-inflammatory activity equivalent to aspirin and indomethacin. Unlike aspirin, salsalate does not inhibit platelet aggregation.

Biological Half-Life · 1건

The parent compound has an elimination half-life of about 1 hour. Salicylic acid (the active metabolite) biotransformation is saturated at anti-inflammatory doses of salsalate. Such capacity limited biotransformation results in an increase in the half-life of salicylic acid from 3.5 to 16 or more hours.

Metabolism/MetabolitesSalsalate is readily soluble in the small intestine where it is partially hydrolyzed to two molecules of salicylic acid. A significant portion of the parent compound is absorbed unchanged and undergoes rapid esterase hydrolysis in the body.

관련 반응

2건
반응 기록 만들기
HRID 705406 반응식
HRID 705406반응물로uspto-grants-2015_11
HRID 1846982 반응식
HRID 1846982반응물로uspto-grants-2015_02

화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
209-027-4
Nikkaji
J2.069I
산도 계수 (pKa)
3.5 · pKa 3.5 (Uncertain);9.8 (Uncertain)
색상
흰색에서 황갈색까지
수용성
가수 분해
Merck
14 · 14,8339
InChI
1S/C14H10O5/c15-11-7-3-1-5-9(11)14(18)19-12-8-4-2-6-10(12)13(16)17/h1-8,15H,(H,16,17)
InChIKey
WVYADZUPLLSGPU-UHFFFAOYSA-N
SMILES
OC(=O)c1ccccc1OC(=O)c2ccccc2O
NIST
2 · 2-Carboxyphenyl salicylate(552-94-3)
EPA
2 · Benzoic acid, 2-hydroxy-, 2-carboxyphenyl ester (552-94-3)

화학적 성질

white crystalline powder

wgk
3
tsca
TSCA listed
rtecs
DH2080000
ridadr
UN 3077 9 / PGIII
HS 번호
29182300
risk_code
36/37/38-50-22
hazard_code
Xi,N,Xn
safety_code
37/39-26-61
Hazard Classifications
Acute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2Repr. 2Skin Irrit. 2
스토리지 클래스
11 - Combustible Solids
MeSH Pharmacological Classification · 1건

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.

Absorption, Distribution and Excretion · 1건

Salsalate is insoluble in acid gastric fluids (< 0.1 mg/ml at pH 1.0), but readily soluble in the small intestine where it is partially hydrolyzed to two molecules of salicylic acid. A significant portion of the parent compound is absorbed unchanged. The amount of salicylic acid available from salsalate is about 15% less than from aspirin, when the two drugs are administered on a salicylic acid molar equivalent basis (3.6 g salsalate/5 g aspirin). Food slows the absorption of all salicylates including salsalate.

Cellular LocationsCytoplasm
Metabolite PathwaysSalsalate Action Pathway

용도 및 제조

General Manufacturing InformationBenzoic acid, 2-hydroxy-, 2-carboxyphenyl ester: INACTIVE
응용 분야 · 3건

개요Salsalate, or salicylsalicylic acid, (pKa 3.5 [COOH], 9.8 [AR-OH]) is a dimer of salicylic acid. It is insoluble in gastric juice but is soluble in the small intestine, where it is partially hydrolyzed to two molecules of salicylic acid and absorbed. On a molar basis, it produces 15% less salicylic acid than aspirin. It does not cause GI blood loss and can be given to aspirin-sensitive patients. Salsalate is available as capsules and tablets.

용도Nonacetylated (e.g., sodium salicylate) and acetylated (aspirin) forms of salicylate are widely used to target inflammation in the treatment of insulin resistance, type 2 diabetes, or rheumatic pain. Sasapyrine is a dimeric prodrug comprising two esterified salicylate moieties. It is advantageous over sodium salicylate because it is insoluble at the acid pH of the stomach and passes suspended but undissolved into the small intestine, sparing the gastric mucosa direct contact.

일반 설명Salsalate, salicylsalicylic acid (Amigesic, Disalcid,Salflex), is the ester formed between two salicylic acidmolecules. It is rapidly hydrolyzed to salicylic acid followingits absorption. It reportedly causes less gastric irritationthan aspirin, because it is relatively insoluble inthe stomach and is not absorbed until it reaches the smallintestine.

공급사100 곳

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추가 설명 · 1건

정의ChEBI: A dimeric benzoate ester obtained by intermolecular condensation between the carboxy of one molecule of salicylic acid with the phenol group of a second. It is a prodrug for salycylic acid that is used for treatment of rheumatoid arthritis and osteoarthrit s and also shows activity against type II diabetes.