Ibuprofen, Sodium Salt

HCID 5338317CAS 31121-93-4

기본 정보

표준 SMILES: CC(C)Cc1ccc(C(C)C(=O)[O-])cc1.[Na+]
InChIKey: PTTPUWGBPLLBKW-UHFFFAOYSA-M
분자식: C13H17NaO2
평균 분자량: 228.26 g/mol
단동위원소 질량: 228.11262406

이름 및 식별자

우선 이름: Ibuprofen, Sodium Salt
IUPAC: sodium 2-[4-(2-methylpropyl)phenyl]propanoate
영어명: IBUPROFEN SODIUM SALT
분자식: C13H17NaO2
분자량: 228.26

이름 및 동의어

Ibuprofen, Sodium SaltRefChem:5538631121-93-4Ibuprofen sodium saltSodium ibuprofenSodium 2-(4-isobutylphenyl)propanoateSodium 2-(4-isobutylphenyl)propionateIbuprofen sodium anhydrousEINECS 250-477-6p-Isobutylhydratropic acid sodium saltsodium 2-[4-(2-methylpropyl)phenyl]propanoateIbuprofen (sodium)

이름 더 보기

ibuprofensodium(±)-Ibuprofen-d3, SodiuM Salt(±)-Ibuprofen-d3 (sodium salt)p-isobutylhydratropicacidsodiumsaltp-isobutyl-hydratropicacisodiumsalt

sodium;2-[4-(2-methylpropyl)phenyl]propanoateO0PJ4UZ01UHydratropic acid, p-isobutyl-, sodium saltBenzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-, sodium saltMFCD00133414AKOS0159946272-(p-isobutylphenyl)propionic acid sodium saltC13H17NaO2

데이터베이스 식별자

CAS: 31121-93-4
PubChem CID: 5338317
DTXSID: DTXSID4040501
ChEMBL: CHEMBL1241153
UNII: O0PJ4UZ01U
EC Number: 250-477-6
Nikkaji: J27.647B

물성

구조 계산 물성

극성 표면적: 40.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 4
무거운 원자 수: 16
형식 전하: 0
복잡도: 208

물리화학적 성질

녹는점: 110 · 110-112 °C
저장 조건: -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
용해도: 2 O: · H2O: 100 mg/mL, 투명하거나 약간 흐릿할 수 있음
물리적 상태: Solid
색상: 흰색에서 황백색까지
수용성: 2 O: · H2O: 100mg/mL, clear to slightly hazy
안정성: 안정적인. 강한 산화제와 호환되지 않습니다.
주요 응용: 법의학 및 독성학의약품(소분자)
InChI: 1S/C13H18O2.Na/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;/h4-7,9-10H,8H2,1-3H3,(H,14,15);/q;+1/p-1
InChIKey: PTTPUWGBPLLBKW-UHFFFAOYSA-M
SMILES: [Na+].CC(C)Cc1ccc(cc1)C(C)C([O-])=O

화학적 성질

white powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 1% (2 of 210) of reports.

Danger

H302 (99%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P318, P319, P321, P330, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 210 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Other Safety InformationIMAP assessments - Benzeneacetic acid, .alpha.-methyl-4-(2-methylpropyl)-, sodium salt: Environment tier I assessment

Hazard Classes and CategoriesAcute Tox. 4 (99%)

안전 데이터

wgk: 3
rtecs: MU6641000
safety_code: 22-24/25
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 3건

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.

Compounds or agents that combine with cyclooxygenase (PROSTAGLANDIN-ENDOPEROXIDE SYNTHASES) and thereby prevent its substrate-enzyme combination with arachidonic acid and the formation of eicosanoids, prostaglandins, and thromboxanes.

A subclass of analgesic agents that typically do not bind to OPIOID RECEPTORS and are not addictive. Many non-narcotic analgesics are offered as NONPRESCRIPTION DRUGS.