1-메틸산틴

1-Methylxanthine

기본 정보

CAS: 6136-37-4
표준 SMILES: Cn1c(=O)[nH]c2nc[nH]c2c1=O
InChIKey: MVOYJPOZRLFTCP-UHFFFAOYSA-N
분자식: C6H6N4O2
평균 분자량: 166.14 g/mol
단동위원소 질량: 166.04907545

개요

1-methyl-7H-xanthine is a 1-methylxanthine tautomer where the imidazole proton is located at the 7-position. It has a role as a mouse metabolite. It is functionally related to a 7H-xanthine.

이름 및 식별자

우선 이름: 1-Methylxanthine
IUPAC: 1-methyl-3,7-dihydropurine-2,6-dione
현지명: 1-메틸산틴
영어명: 1-Methylxanthine
분자식: C6H6N4O2
분자량: 166.14

이름 및 동의어

1-Methylxanthine6136-37-4Xanthine, 1-methyl-1-methyl-3,7-dihydropurine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-1-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione7EE8WCA32UDTXSID30210271RefChem:907715CHEBI:68443DTXCID30132762228-108-5

이름 더 보기

1-메틸산틴METHYLXANTHINES1-methyl-xanthin1-Methyl Xanthine 11-Methylxanthine>1-methyl-7H-xanthine1-Methylxanthine ,98%

1-Methyl-1H-purine-2,6(3H,7H)-dione1-Methyl-3,7-dihydro-purine-2,6-dione1-methyl xanthineTheophylline Impurity 22,6-Dihydroxy-1-methylpurineMethylxanthine1-methyl-7H-xanthine1-Methyl-3,7-dihydro-1H-purine-2,6-dione

데이터베이스 식별자

CAS: 6136-37-4
PubChem CID: 80220
DTXSID: DTXSID30210271
ChEMBL: CHEMBL1250
ChEBI: CHEBI:68444
UNII: 7EE8WCA32U
EC Number: 228-108-5
Nikkaji: J2.241A、J492.512B

물성

구조 계산 물성

XLogP: -0.3
극성 표면적: 78.1 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

Chemical ClassesNitrogen Compounds -> Purines

DrugsPharmaceuticals -> Metabolite of Caffeine, Theophylline

LogP-0.27

Solubility>24.9 [ug/mL] (The mean of the results at pH 7.4)

Physical Description · 2건

Light yellow powder; [Aldrich MSDS]

Solid

Collision Cross Section124.23 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

물리화학적 성질

녹는점: 300 °C · ≥300 °C
밀도: 1.539 · 1.539±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 수용성 염기 (약간 용해됨), DMSO (약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 1 · pK1:7.70;pK2:12.0 (25°C)
색상: 연한 노란색에서 진한 노란색까지
BRN: 171507 · 171507

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazards SummaryMay cause irritation; Targets nerves, heart, and kidney; [Aldrich MSDS] See 1,7-Dimethylxanthine. See Caffeine which is 1,3,7-Trimethylxanthine.

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

안전 데이터

wgk: 3
rtecs: ZD8575000
HS 번호: 29335990
risk_code: 26/27/28
hazard_code: T+
safety_code: 22-24/25
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

약리 정보

Metabolism/Metabolites1-Methylxanthine is a known human metabolite of paraxanthine and theophylline.

Tissue LocationsKidney

Cellular LocationsCytoplasm

Metabolite PathwaysCaffeine Metabolism

용도 및 제조

UsesCaffeine metabolite found in urine; [ChemIDplus]

응용 분야

용도A metabolite of Theophylline.

상·하류 제품 정보

상류 원료

화합물 노트

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기본 정보

CAS: 6136-37-4
표준 SMILES: Cn1c(=O)[nH]c2nc[nH]c2c1=O
InChIKey: MVOYJPOZRLFTCP-UHFFFAOYSA-N
분자식: C6H6N4O2
평균 분자량: 166.14 g/mol
단동위원소 질량: 166.04907545

개요

1-methyl-7H-xanthine is a 1-methylxanthine tautomer where the imidazole proton is located at the 7-position. It has a role as a mouse metabolite. It is functionally related to a 7H-xanthine.