3-이소부틸-1-메틸삭틴
3-Isobutyl-1-methylxanthine
기본 정보
- CAS
28822-58-4- 표준 SMILES
CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21- InChIKey
APIXJSLKIYYUKG-UHFFFAOYSA-N- 분자식
- C10H14N4O2
- 평균 분자량
- 222.24 g/mol
- 단동위원소 질량
- 222.1116757
개요
3-isobutyl-1-methyl-7H-xanthine is a 3-isobutyl-1-methylxanthine. It is functionally related to a 7H-xanthine. It is a tautomer of a 3-isobutyl-1-methyl-9H-xanthine.
이름 및 식별자
- 우선 이름
- 3-Isobutyl-1-methylxanthine
- IUPAC
- 1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
- 현지명
- 3-이소부틸-1-메틸삭틴
- 영어명
- 3-Isobutyl-1-methylxanthine
- 분자식
- C10H14N4O2
- 분자량
- 222.24
이름 및 동의어
3-Isobutyl-1-methylxanthineIBMX28822-58-4isobutylmethylxanthine1-METHYL-3-ISOBUTYLXANTHINE3-Isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dioneXanthine, 3-isobutyl-1-methyl-1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-(2-methylpropyl)-3-Isobutyl-1-methyxanthine3-isobutyl-1-methyl-7H-xanthine1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dioneSC 2964
이름 더 보기
3-이소부틸-1-메틸삭틴MIXIMXI5879-1GNSC 165960I5879-100MGI5879-250MGIBMX(NSC165960
SC-2964TBT296U68M1-methyl-3-(2-methylpropyl)-3,7-dihydro-1H-purine-2,6-dioneCHEBI:34795NSC-1659603 Isobutyl 1 methylxanthineDTXSID0040549Isobutyltheophylline
데이터베이스 식별자
- CAS
28822-58-4- PubChem CID
- 3758
- DTXSID
DTXSID0040549- ChEMBL
CHEMBL275084- ChEBI
CHEBI:34795- UNII
- TBT296U68M
- EC Number
- 249-259-3
- Nikkaji
- J107.263C
물성
구조 계산 물성
- XLogP
- 1.5
- 극성 표면적
- 69.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 318
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
LogP1.22
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section147.8 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- 녹는점
- 200 · 200-201 °C(lit.)
- 끓는 점
- 363.42 °C · 363.42°C (rough estimate)
- 밀도
- 1.2042 · 1.2042 (rough estimate)
- 굴절률
- 1.65 · 1.6500 (estimate)
- 저장 조건
- -20 °C · -20°C
- 용해도
- 1 M · DMSO: 1 M(약간 따뜻하게 데우기)
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 8.61 · 8.61±0.70(Predicted)
- 색상
- 회백색
- BRN
- 247859 · 247859
- 안정성
- 2 · 제공된 대로 구매일로부터 2년 동안 안정적입니다. DMSO 또는 에탄올 용액은 -20°C에서 최대 3개월 동안 보관할 수 있습니다.
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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 70 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- 3
- rtecs
- ZD8500000
- HS 번호
- 29335990
- risk_code
- 22
- hazard_code
- Xn
- safety_code
- 24/25
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological ClassificationCompounds which inhibit or antagonize the biosynthesis or actions of phosphodiesterases.
응용 분야
용도3-Isobutyl-1-methylxanthine is used in inhibition of phenylephrine-induced release of 5-hydroxytryptamine from neuroendocrine epithelial cells of the airway mucosa (IC50 = 1.3 uM). Also inhibits ion channels in the neuromuscular junction, GH3 cells, and vascular smooth muscle cells. Inhibits the growth of carcinoma cells both in vivo and in vitro in mice.
일반 설명3-isobutyl-1-methylxanthine/IBMX is a non-selective, non-specific inhibitor of cAMP and cGMP phosphodiesterases. IBMX can induce melanogenesis, and can be used as a positive control in melanogenesis research. In oocyte research, IBMX assists in maintaining the germinal vesicle (GV) arrest of prophase I oocytes.
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