Etofylline

HCID 1892CAS 519-37-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cn1c(=O)c2c(ncn2CCO)n(C)c1=O
InChIKey: NWPRCRWQMGIBOT-UHFFFAOYSA-N
분자식: C9H12N4O3
평균 분자량: 224.22 g/mol
단동위원소 질량: 224.09094024

개요

7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione is an oxopurine.

이름 및 식별자

우선 이름: Etofylline
IUPAC: 7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
영어명: 7-(2-HYDROXYETHYL)THEOPHYLLINE
분자식: C9H12N4O3
분자량: 224.22

이름 및 동의어

ETOFYLLINE519-37-97-(2-Hydroxyethyl)theophyllineAethophyllinumFrekaphyllinSoluphyllinePhyllocormin NOxyethyltheophyllineOxyphyllinEtofilinaEtofyllinumEtofillina

이름 더 보기

EtofyllinEtofylline CRS7-(BETA-HYDROXYETHYL)THEOPHYLLINE7-(2-Hydroxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dioneKT 200GCordalinNSC 113373

Hydroxyethyltheophylline3,7-Dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-1H-purine-2,6-dione7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dioneDTXSID5023031Doxophylline metabolite m4NSC-113373KT-200GL164909TBI

데이터베이스 식별자

CAS: 519-37-9
PubChem CID: 1892
DTXSID: DTXSID5023031
ChEMBL: CHEMBL699
ChEBI: CHEBI:94764
UNII: L164909TBI
EC Number: 208-269-8
Nikkaji: J6.593E

물성

구조 계산 물성

XLogP: -1.2
극성 표면적: 78.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 16
형식 전하: 0
복잡도: 322

실험 및 물리화학적 성질

Solubility>33.6 [ug/mL] (The mean of the results at pH 7.4)

물리화학적 성질

녹는점: 163 °C · 163°C
끓는 점: 365.61 °C · 365.61°C (rough estimate)
밀도: 1.3055 · 1.3055 (rough estimate)
굴절률: 1.63 · 1.6300 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 2 O: · H2O: 용액은 4°C에서 며칠 동안 보관할 수 있습니다.
물리적 상태: 고체
산도 계수 (pKa): 14.48 · 14.48±0.10(Predicted)
색상: 하얀색
수용성: 2.991 g/L · 2.991g/L(온도 미표시)
Merck: 14 · 14,3878
InChI: 1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3
InChIKey: NWPRCRWQMGIBOT-UHFFFAOYSA-N
SMILES: CN1C(=O)N(C)c2ncn(CCO)c2C1=O

화학적 성질

White Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 46 reports by companies from 3 notifications to the ECHA C&L Inventory.

유해성 정보

Other Safety InformationIMAP assessments - 1H-Purine-2,6-dione, 3,7-dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-: Environment tier I assessment

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
rtecs: XH5850000
HS 번호: 2939590000
risk_code: 22-36/37/38
hazard_code: Xn,Xi
safety_code: 36-36/37-26
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

MeSH Pharmacological ClassificationAgents that cause an increase in the expansion of a bronchus or bronchial tubes.

응용 분야

용도An inhibitor of 3’,5’-Cyclic Nucleotide Phosphodiesterase. Therapeutically, this compound has diuretic, muscle relaxant, bronchial dilation and CNS stimulant activities.

상·하류 제품 정보

상류 원료

2-(4-Chlorophenoxy)-2-methylpropionic acid

하류 제품

2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)ethyl nicotinate 1H-Purine-2,6-dione, 7-[2-(acetyloxy)ethyl]-3,7-dihydro-1,3-dimethyl-

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

天津始加生物医药科技有限公司15022261580 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

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

怀化元研达生物技术有限责任公司18711085600 · [email protected]

연결된 노트

불러오는 중…