1-Methyluracil

HCID 12009CAS 615-77-0

기본 정보

표준 SMILES: Cn1ccc(=O)[nH]c1=O
InChIKey: XBCXJKGHPABGSD-UHFFFAOYSA-N
분자식: C5H6N2O2
평균 분자량: 126.11 g/mol
단동위원소 질량: 126.04292743

개요

1-methyluracil is a pyrimidone that is uracil with a methyl group substituent at position 1. It has a role as a metabolite. It is a pyrimidone and a nucleobase analogue. It is functionally related to a uracil.

이름 및 식별자

우선 이름: 1-Methyluracil
IUPAC: 1-methylpyrimidine-2,4-dione
영어명: 1-Methyluracil
분자식: C5H6N2O2
분자량: 126.11

이름 및 동의어

1-METHYLURACIL615-77-0Uracil, 1-methyl-1-methylpyrimidine-2,4-dione2,4(1H,3H)-Pyrimidinedione, 1-methyl-4ZB2484Q0MNSC-44432CHEBI:69445DTXSID90210474RefChem:76422DTXCID901329651-methylpyrimidine-2,4(1H,3H)-dione

이름 더 보기

NSC 44432METHYLURACIL1-Methyluracil 99%

1-Methyl-2,4(1H,3H)-pyrimidinedioneMFCD000386661-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione1-methyl-1h-pyrimidine-2,4-dione1-Methyluracil, 99%NSC44432UNII-4ZB2484Q0MCHEMBL4797970

데이터베이스 식별자

CAS: 615-77-0
PubChem CID: 12009
DTXSID: DTXSID90210474
ChEMBL: CHEMBL4797970
ChEBI: CHEBI:69445
UNII: 4ZB2484Q0M
EC Number: 633-084-8
Nikkaji: J94.927B

물성

구조 계산 물성

XLogP: -1.2
극성 표면적: 49.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 9
형식 전하: 0
복잡도: 185

실험 및 물리화학적 성질

SpringerMaterials PropertiesCrystal structure

LogP-1.2

물리화학적 성질

녹는점: 236 · 236-238 °C (lit.)
끓는 점: 234.21 °C · 234.21°C (rough estimate)
밀도: 1.3541 · 1.3541 (rough estimate)
굴절률: 1.509 · 1.5090 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 1 M · 1 M NaOH: 용해성50mg/mL, 투명, 무색
산도 계수 (pKa): 9.77 · 9.77±0.10(Predicted)
물리적 상태: 고체
색상: 하얀색
수용성: 20 g/L · 20g/L(온도는 명시되지 않음)
Henry's Law Constant: 2.3 · 2.3×103 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
InChI: InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)
InChIKey: XBCXJKGHPABGSD-UHFFFAOYSA-N
SMILES: C1(=O)N(C)C=CC(=O)N1

화학적 성질

Crystalline Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]

P203, P280, P318, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesCarc. 2 (100%)

안전 데이터

wgk: 3
risk_code: 40
hazard_code: Xn
safety_code: 22-36
Hazard Classifications: Carc. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도1-Methyluracil (cas# 615-77-0) is a compound useful in organic synthesis.

일반 설명1-Methyluracil is of special importance in biochemistry, since uracil attaches ribose in ribonucleic acid (RNA) just precisely at the N1 atom. H-bond complex formation between 1-methyluracil and glycine has been investigated by theoretical calculations and FT-IR spectroscopy in Ar matrices. It forms 1:1 complexes with 9-ethyl-8-bromo-2,6-diaminopurine and the complex structure has been determined by three-dimensional X-ray diffraction methods.