메틸잔틴
7-Methylxanthine
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기본 정보
- CAS
552-62-5- 표준 SMILES
Cn1cnc2[nH]c(=O)[nH]c(=O)c21- InChIKey
PFWLFWPASULGAN-UHFFFAOYSA-N- 분자식
- C6H6N4O2
- 평균 분자량
- 166.14 g/mol
- 단동위원소 질량
- 166.04907543
개요
7-methylxanthine is an oxopurine that is xanthine in which the hydrogen attached to the nitrogen at position 7 is replaced by a methyl group. It is an intermediate metabolite in the synthesis of caffeine. It has a role as a mouse metabolite, a plant metabolite and a human xenobiotic metabolite. It is an oxopurine and a purine alkaloid. It is functionally related to a 7H-xanthine.
이름 및 식별자
- 우선 이름
- 7-Methylxanthine
- IUPAC
- 7-methyl-3H-purine-2,6-dione
- 현지명
- 메틸잔틴
- 영어명
- 7-Methylxanthine
- 분자식
- C6H6N4O2
- 분자량
- 166.14
이름 및 동의어
7-Methylxanthine552-62-5Heteroxanthine7-Methylxanthin3,7-Dihydro-7-methyl-1H-purine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-7-methyl-methyl xanthine7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneNSC-7861E9M81NJM6GCHEBI:48991DTXSID60203696
이름 더 보기
메틸잔틴7-methyl-3H-purine-2,6-dioneNSC 78617-Methylxantine7-methyl-xanthin7-METHYLXANTHINE USP/EP/BP7-METHYLXANTHINE 552-62-5
RefChem:546893DTXCID90126187209-019-0Heteroxanthin7-methyl xanthine2,6-Dihydroxy-7-methylpurine7-Methyl-1H-purine-2,6(3H,7H)-dioneXanthine, 7-methyl-
데이터베이스 식별자
- CAS
552-62-5- PubChem CID
- 68374
- DTXSID
DTXSID60203696- ChEMBL
CHEMBL321248- ChEBI
CHEBI:48991
물성
구조 계산 물성보충 중
- XLogP
- -0.9
- 극성 표면적
- 76 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 242
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Metabolite of Caffeine
LogP
-0.89
-0.89
Melting Point> 300 °C
Physical DescriptionSolid
Collision Cross Section128.75 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
물리화학적 성질
- 녹는점
- 300 °C · ≥300 °C
- 밀도
- 1.83 · 1.83±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 용해도
- DMSO (Slightly, Heated), Methanol (Slightly, Heated)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 1 · pK1:8.33;pK2:ca;pK3:13 (25°C)
- 색상
- 밝은 갈색에서 밝은 회색까지
- 수용성
- 디메틸설폭사이드에 용해됩니다. 물에 불용성.
- BRN
- 171027 · 171027
- InChI
- 1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
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 2 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
- ZD8925000
- HS 번호
- 29335990
- risk_code
- 26/27/28
- hazard_code
- T+
- safety_code
- 22-24/25
- F 고인화성물질
- 10
- 스토리지 클래스
- 13 - Non Combustible Solids
화학 및 산업
약리 정보
Metabolism/Metabolites7-Methylxanthine is a known human metabolite of theobromine.
Tissue LocationsKidney
Cellular LocationsCytoplasm
Metabolite PathwaysCaffeine Metabolism
응용 분야
용도7-Methylxanthine can be used as a building block to synthesize tricyclic imidazo[2,1-i]purinone derivatives as potential adenosine receptor antagonists.
일반 설명7-Methylxanthine is an oxopurine, which belongs to the class of xanthines. It may be synthesized by the reaction between 4-amino-1-methylimidazole-5-carboxamide and diethyl carbonate.
상·하류 제품 정보
하류 제품
추가 설명
정의ChEBI: An oxopurine that is xanthine in which the hydrogen attached to the nitrogen at position 7 is replaced by a methyl group. It is an intermediate metabolite in the synthesis of caffeine.
관련 반응
8건
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