메틸잔틴

7-Methylxanthine

HCID 68374CAS 552-62-5

기본 정보

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
UNII: E9M81NJM6G
EC Number: 209-019-0
Nikkaji: J1.614D

물성

구조 계산 물성

XLogP: -0.9
극성 표면적: 76 Å²
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 · 2건

-0.89

Melting Point> 300 °C

Physical DescriptionSolid

Collision Cross Section128.75 Å² [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)
InChIKey: PFWLFWPASULGAN-UHFFFAOYSA-N
SMILES: Cn1cnc2NC(=O)NC(=O)c12

화학적 성질

Grey 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 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

2,6-디클로로-7-메틸퓨린

공급사50 곳

Hangzhou Milon Pharmatech Co.,Ltd.+86-18083715844 · [email protected]

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

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

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.