4-(Formylamino)antipyrine

HCID 72666CAS 1672-58-8

기본 정보

표준 SMILES: Cc1c(NC=O)c(=O)n(-c2ccccc2)n1C
InChIKey: WSJBSKRPKADYRQ-UHFFFAOYSA-N
분자식: C12H13N3O2
평균 분자량: 231.25 g/mol
단동위원소 질량: 231.10077667

이름 및 식별자

우선 이름: 4-(Formylamino)antipyrine
IUPAC: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)formamide
영어명: N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)formamide
분자식: C12H13N3O2
분자량: 231.25

이름 및 동의어

4-Formylaminoantipyrine1672-58-84-(Formylamino)antipyrine63DKU1M0XKCHEBI:83526DTXSID10168241RefChem:523539DTXCID2090732N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)formamide4-Formylamino Antipyrine4-FormamidoantipyrineFormamide, N-antipyrinyl-

이름 더 보기

4-FormylaminoantipyrinNSC 60565METAMIZOLE EP IMP AcarboxamidoantipyrineN-AntipyrinylforMaMideN-(1,5-Dimethyl-3-oxo-2-Metamizole EP Impurity AMetamizole impurity A CRS

(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)formamideN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)formamideMFCD00085457N-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)formamideFormamide, N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-NSC60565NSC-60565formamide, (2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-

데이터베이스 식별자

CAS: 1672-58-8
PubChem CID: 72666
DTXSID: DTXSID10168241
ChEBI: CHEBI:83526
UNII: 63DKU1M0XK
EC Number: 216-808-3
Nikkaji: J61.595A

물성

구조 계산 물성

XLogP: 0
극성 표면적: 52.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 17
형식 전하: 0
복잡도: 359

실험 및 물리화학적 성질

Collision Cross Section158.06 Å² [M+Na]+；147.56 Å² [M+H]+

물리화학적 성질

녹는점: 189 · 189-192C
끓는 점: 400.1 · 400.1±55.0 °C(Predicted)
밀도: 1.29 · 1.29±0.1 g/cm3 (20 ºC 760 Torr)
저장 조건: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
용해도: 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: solid
산도 계수 (pKa): 12.72 · 12.72±0.20(Predicted)
BRN: 217665 · 217665
주요 응용: 소분자 약용
InChI: 1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)
InChIKey: WSJBSKRPKADYRQ-UHFFFAOYSA-N
SMILES: CN1N(C(=O)C(NC=O)=C1C)c2ccccc2

화학적 성질

Light Tan Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H330 (95%): Fatal if inhaled [Danger Acute toxicity, inhalation]

P260, P264, P270, P271, P284, P301+P317, P304+P340, P316, P320, P330, P403+P233, 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. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 1 (95%)

안전 데이터

wgk: 3
risk_code: 20/22
hazard_code: Xn
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

ATC CodeN02BB03

용도 및 제조

Use ClassificationPharmaceuticals -> Nervous System -> Analgesics -> Pyrazolones -> Transformation products

응용 분야

용도A metabolite of Dipyrone, a nonsteroidal anti-inflammatory drug.

상·하류 제품 정보

상류 원료

4-아미노안티피린

하류 제품

1,2-dihydro-1,5-dimethyl-4-(methylamino)-2-phenyl-3H-pyrazol-3-one 암모늄 알긴염

공급사50 곳

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

广州佳途科技股份有限公司81960175 18933936954 · [email protected]

杭州品高化工有限公司0571-87658025 · [email protected]

추가 설명

정의ChEBI: A pyrazolone that is 1,2-dihydro-3H-pyrazol-3-one substituted by a formaylamino group at position 4, methyl groups at positions 1 and 5 and a phenyl group at position 2. It is a metabolite of aminophenazone.

연결된 노트

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