메틸2-(4-이소부틸페닐)프로파노에이트

Ibuprofen methyl ester

HCID 109101CAS 61566-34-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)C(C)c1ccc(CC(C)C)cc1
InChIKey: YNZYUHPFNYBBFF-UHFFFAOYSA-N
분자식: C14H20O2
평균 분자량: 220.31 g/mol
단동위원소 질량: 220.14632988

이름 및 식별자

우선 이름: Ibuprofen methyl ester
IUPAC: methyl 2-[4-(2-methylpropyl)phenyl]propanoate
현지명: 메틸2-(4-이소부틸페닐)프로파노에이트
영어명: (±)-Ibuprofen Methyl Ester
분자식: C14H20O2
분자량: 220.31

이름 및 동의어

61566-34-5Methyl 2-(4-isobutylphenyl)propanoateIbuprofen methyl esterMotrin methyl esterMethyl 2-(4-isobutylphenyl)propionate2-(4-Isobutylphenyl)propionic acid methyl esterRacemic ibuprofen methyl esterUNII-8F58KSV2GP8F58KSV2GPIbuprofen methyl ester, racemicIbuprofen methyl derivEINECS 262-853-7

이름 더 보기

메틸2-(4-이소부틸페닐)프로파노에이트Ibuprofen methylIBUPROFEN IMP F2Ibuprofen Impurity 33(±)-Ibuprofen Methyl Estermethyl 2-(4-isopropylphenyl)propionateIbuprofen Impurity: Ibuprofen Methyl EsterMETHYL 2-[4-(2-METHYLPROPYL)PHENYL]PROPIONATE

Methyl ester of IbuprofenIbuprofen methyl derivativeMethyl 2-(p-isobutylphenyl)propionateMethyl 2-(4'-isobutylphenyl)propanoateBenzeneacetic acid, .alpha.-methyl-4-(2-methylpropyl)-, methyl estermethyl alpha-(4-isobutylphenyl)propionateMETHYL .ALPHA.-(4-ISOBUTYLPHENYL)PROPIONATEMETHYL .ALPHA.-(P-ISOBUTYLPHENYL)PROPIONATE

데이터베이스 식별자

CAS: 61566-34-5
PubChem CID: 109101
DTXSID: DTXSID00921342
ChEMBL: CHEMBL191471
UNII: 8F58KSV2GP
EC Number: 262-853-7
Nikkaji: J125.909A

물성

구조 계산 물성

XLogP: 3.8
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 5
무거운 원자 수: 16
형식 전하: 0
복잡도: 215

물리화학적 성질

끓는 점: 100 °C · 100 °C
밀도: 0.976 · 0.976±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
물리적 상태: 기름
색상: 무색
InChI: 1S/C14H20O2/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(15)16-4/h5-8,10-11H,9H2,1-4H3
InChIKey: YNZYUHPFNYBBFF-UHFFFAOYSA-N
SMILES: COC(=O)C(C)c1ccc(CC(C)C)cc1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H361 (95%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]

P203, P280, P318, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesRepr. 2 (95%)

안전 데이터

wgk: WGK 3
HS 번호: 2916399090
risk_code: 36/37/38-43
hazard_code: Xi
safety_code: 26-36/37/39-36/37
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 1건

용도(±)-Ibuprofen Methyl Ester is a phototoxic, photoproduct of Ibuprofen (I140000), a selective cyclooxygenase inhibitor (IC50=14.9uM). Inhibits PGH synthase-1 and PGH synthase-2 with comparable potency. Ibuprofen is also used as an anti-inflammatory drug.