2,4(1H,3H)-Pyrimidinedione, 5-bromo-6-methyl-

HCID 84757CAS 15018-56-1

기본 정보

표준 SMILES: Cc1[nH]c(=O)[nH]c(=O)c1Br
InChIKey: HEAXNUZNYDEXFG-UHFFFAOYSA-N
분자식: C5H5BrN2O2
평균 분자량: 205.01 g/mol
단동위원소 질량: 203.9534395

이름 및 식별자

우선 이름: 2,4(1H,3H)-Pyrimidinedione, 5-bromo-6-methyl-
IUPAC: 5-bromo-6-methyl-1H-pyrimidine-2,4-dione
영어명: 5-Bromo-6-methyluracil
분자식: C5H5BrN2O2
분자량: 205.01

이름 및 동의어

2,4(1H,3H)-Pyrimidinedione, 5-bromo-6-methyl-RefChem:44267615018-56-15-bromo-6-methylpyrimidine-2,4-diol5-Bromo-6-methyluracil5-bromo-6-methyl-1H-pyrimidine-2,4-dione5-bromo-6-methylpyrimidine-2,4(1H,3H)-dioneMFCD000490455-bromo-6-methyl-2,4-pyrimidinediolUracil, 5-bromo-6-methyl-5-bromo-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione5-bromo-2-hydroxy-6-methyl-3,4-dihydropyrimidin-4-one

이름 더 보기

NSC 53064TIMTEC-BB SBB0035045-Brom-6-methyluracil5-broMo-6-MethylpyriMidine

5-bromo-6-methyl-1,3-dihydropyrimidine-2,4-dione5-Bromo-6-methyl-2,4(1H,3H)-pyrimidinedioneNSC53064EINECS 239-103-2Uracil, 5-bromo-6-AI3-26570SCHEMBL2891489SCHEMBL22055454

데이터베이스 식별자

CAS: 15018-56-1
PubChem CID: 84757
DTXSID: DTXSID10164485
EC Number: 239-103-2
Nikkaji: J101.651B

물성

구조 계산 물성

XLogP: 0.3
극성 표면적: 58.2 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 234

물리화학적 성질

녹는점: 269 · 269-271 °C(lit.)
밀도: 1.78 · 1.780±0.06 g/cm3 (20 ºC 760 Torr)
저장 조건: Inert atmosphere,Room Temperature
산도 계수 (pKa): 7.83 · 7.83±0.10(Predicted)
InChI: InChI=1S/C5H5BrN2O2/c1-2-3(6)4(9)8-5(10)7-2/h1H3,(H2,7,8,9,10)
InChIKey: HEAXNUZNYDEXFG-UHFFFAOYSA-N
SMILES: C1(=O)NC(C)=C(Br)C(=O)N1

화학적 성질

Light yellow to white crystalline powder

안전 및 규제

유해성 정보

Regulatory Information2,4(1H,3H)-Pyrimidinedione, 5-bromo-6-methyl-: Does not have an individual approval but may be used under an appropriate group standard