alpha-Methyl(1,1'-biphenyl)-4-acetic acid

HCID 22810CAS 6341-72-6

기본 정보

표준 SMILES: CC(C(=O)O)c1ccc(-c2ccccc2)cc1
InChIKey: JALUUBQFLPUJMY-UHFFFAOYSA-N
분자식: C15H14O2
평균 분자량: 226.27 g/mol
단동위원소 질량: 226.09937969

이름 및 식별자

우선 이름: alpha-Methyl(1,1'-biphenyl)-4-acetic acid
IUPAC: 2-(4-phenylphenyl)propanoic acid
영어명: alpha-Methyl-4-biphenylacetic acid
분자식: C15H14O2
분자량: 226.27

이름 및 동의어

6341-72-6DTXSID901286408alpha-Methyl(1,1'-biphenyl)-4-acetic acidRefChem:1076522DTXCID70213261Biprofenalpha-Methyl-4-biphenylacetic acid2-([1,1'-Biphenyl]-4-yl)propanoic acid2-(4-phenylphenyl)propanoic acidBiprofen-d32-(4-Biphenylyl)propionic AcidFlurbiprofen EP Impurity A

이름 더 보기

(R)-2-([1,1'-biphenyl]-4-yl)propanoic acidLY-71130p-Phenylhydratropic Acidp-Phenylhydroatropic acidFlurbiprofen impurity A CRSFlurbiprofen EP impurity A -EFlurbiprofen axetil impurity5

Ly 71130MFCD001569442-(biphenyl-4-yl)propanoic acid(+/-)-2-(4-Biphenyl)propionic Acid(2RS)-2-(Biphenyl-4-yl)propanoic Acid2-(4-Biphenyl)propionic acid, (+/-)-CHEMBL3174342-Biphenyl-4-yl-propionic acid

데이터베이스 식별자

CAS: 6341-72-6
PubChem CID: 22810
DTXSID: DTXSID901286408
ChEMBL: CHEMBL317434
UNII: V55W126F9Y
EC Number: 642-253-5
Nikkaji: J70.022C

물성

구조 계산 물성

XLogP: 3.5
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 17
형식 전하: 0
복잡도: 248

물리화학적 성질

녹는점: 168 · 168-169 °C
끓는 점: 388.3 · 388.3±21.0 °C(Predicted)
밀도: 1.134 · 1.134±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: DMSO(약간 용해됨), 에탄올(약간 용해됨), 메탄올(약간 용해됨, 가열)
물리적 상태: solid
산도 계수 (pKa): 4.34 · 4.34±0.10(Predicted)
색상: White to off-white
주요 응용: 소분자 약용
InChI: 1S/C15H14O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-11H,1H3,(H,16,17)
InChIKey: JALUUBQFLPUJMY-UHFFFAOYSA-N
SMILES: OC(=O)C(C)c1ccc(cc1)c2ccccc2

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P301+P317, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (50%)

안전 데이터

wgk: WGK 3
ridadr: UN 2811 6.1 / PGIII
HS 번호: 2916399000
Hazard Classifications: Acute Tox. 3 Oral
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야

용도A metabolite of Isopropylbiphenyl, a COX-2 selective inhibitor. Also an impurity of Flurbiprofen (F598700).

공급사50 곳

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

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