8-클로로테오피린

8-Chlorotheophylline

HCID 10661CAS 85-18-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O
InChIKey: RYIGNEOBDRVTHA-UHFFFAOYSA-N
분자식: C7H7ClN4O2
평균 분자량: 214.61 g/mol
단동위원소 질량: 214.0257532

이름 및 식별자

우선 이름: 8-Chlorotheophylline
IUPAC: 8-chloro-1,3-dimethyl-7H-purine-2,6-dione
현지명: 8-클로로테오피린
영어명: 8-Chlorotheophylline
분자식: C7H7ClN4O2
분자량: 214.61

이름 및 동의어

8-Chlorotheophylline85-18-71,3-Dimethyl-8-chloroxanthinechlortheophyllinechlorotheophylline8-Chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione8-Chloro-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dioneGE2UA340FMNSC-6113DTXSID5043764CHEBI:59771S8CT

이름 더 보기

8-클로로테오피린NSC 6113TheoclateAKOS BBS-000064358-Chlorothephyline8-Chlorotheophyline8-chloro-theophyllin

RefChem:107031sodium-8-chlorotheophyllineDTXCID3023764201-590-48-Chloro-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione8-chloro-1,3-dimethyl-7H-purine-2,6-dioneTheophylline, 8-chloro-8-Chloro-theophylline

데이터베이스 식별자

CAS: 85-18-7
PubChem CID: 10661
DTXSID: DTXSID5043764
ChEMBL: CHEMBL88611
ChEBI: CHEBI:59771
UNII: GE2UA340FM
EC Number: 201-590-4
Nikkaji: J4.911E

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 69.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 14
형식 전하: 0
복잡도: 297

물리화학적 성질

녹는점: 290 °C · 290 °C (dec.)(lit.)
끓는 점: 455 · 455.0±55.0 °C(Predicted)
밀도: 1.8869 · 1.8869 (rough estimate)
굴절률: 1.556 · 1.5560 (estimate)
저장 조건: 2 · Inert atmosphere,2-8°C
용해도: 수산화나트륨에 용해됩니다.
산도 계수 (pKa): 5.28 · pKa 5.28 (Uncertain)
물리적 상태: 고체
색상: 흰색에서 황백색까지
수용성: 약간 용해됨
BRN: 203068 · 203068
InChI: InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
InChIKey: RYIGNEOBDRVTHA-UHFFFAOYSA-N
SMILES: N1C2=C(N(C)C(=O)N(C)C2=O)NC=1Cl
NIST: 1 H-purine-2,6-dione, · 1H-purine-2,6-dione, 8-chloro-3,7-dihydro-1,3-dimethyl-(85-18-7)

화학적 성질

white to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 5건

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 49 reports by companies from 2 notifications to the ECHA C&L Inventory.；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

Regulatory InformationStatus: Active Update: 13-05-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/10523

Hazard Classes and CategoriesAcute Tox. 4 (100%)

규제 정보

Regulatory InformationStatus: Active Update: 13-05-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/10523

안전 데이터

wgk: 3
rtecs: XH5063000
ridadr: 2811
HS 번호: 29395900
risk_code: 20/21/22-36/37/38-22
hazard_code: Xn
safety_code: 36-37/39-26
포장분류: III
위험 등급: 6.1(b)

화학 및 산업

약리 정보

Mechanism of Action · 1건

8-chlorotheophylline produces a number of effects including nervousness, restlessness, insomnia, headache, and nausea, which are primarily attributed to its ability to block the adenosine receptor. Because adenosine causes a decrease in neuronal firing, blockade of the adenosine receptor causes the reverse effect resulting in excitation.