CAS 5417-13-0 6-Hydroxy-1,3-dimethyl-5-nitrosopyrimidine-2,4(1H,3H)-dione (HCID 222079)

기본 정보

CAS: 5417-13-0
표준 SMILES: Cn1c(O)c(N=O)c(=O)n(C)c1=O
InChIKey: ZKKRUZAUFNFQRI-UHFFFAOYSA-N
분자식: C6H7N3O4
평균 분자량: 185.14 g/mol
단동위원소 질량: 185.04365571

이름 및 식별자

우선 이름: 6-Hydroxy-1,3-dimethyl-5-nitrosopyrimidine-2,4(1H,3H)-dione
IUPAC: 6-hydroxy-1,3-dimethyl-5-nitrosopyrimidine-2,4-dione
영어명: 5-hydroxyimino-1,3-dimethyl-1,3-diazinane-2,4,6-trione
분자식: C6H7N3O4
분자량: 185.14

이름 및 동의어

54784-33-7DTXSID809701116-Hydroxy-1,3-dimethyl-5-nitrosopyrimidine-2,4(1H,3H)-dioneRefChem:1073967DTXCID9013976495417-13-01,3-dimethylvioluric acidOxyma-B5-(HYDROXYIMINO)-1,3-DIMETHYL-1,3-DIAZINANE-2,4,6-TRIONEMFCD026855965-hydroxyimino-1,3-dimethyl-hexahydropyrimidine-2,4,6-trione6-hydroxy-1,3-dimethyl-5-nitrosopyrimidine-2,4-dione

이름 더 보기

Oxima-BNSC 7370NSC 14273Oxyma-B anhydrous≥ 99% (HPLC)Oxyma-B monohydrate≥ 99% (HPLC)1,3-Dimethyl-2,4,5,6(1H,3H)-pyrimidinetetrone 5-oxime5-hydroxyimino-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-(hydroxyimino)-1,3-dimethylpyrimidine-2,4,6(1h,3h,5h)-trioneOXYMA-B MONOHYDRATENSC7370Oxyma Pure BOxyma-B anhydrousDMVAstarbld00260321,3-Dimethylviolursaure

데이터베이스 식별자

CAS: 5417-13-0、54784-33-7
PubChem CID: 222079
DTXSID: DTXSID80970111
Nikkaji: J1.169.197H

물성

구조 계산 물성

XLogP: -0.6
극성 표면적: 90.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 0
무거운 원자 수: 13
형식 전하: 0
복잡도: 322

물리화학적 성질

녹는점: 137 · 137-142°C
끓는 점: 312.37 · 312.370±25.00 °C(Press: 760.00 Torr)(predicted)
밀도: 1.6 g/cm3 · 1.6g/cm3
저장 조건: 2 · 2-8°C
물리적 상태: powder
산도 계수 (pKa): 6.812 · 6.812±0.20(predicted)
주요 응용: 펩타이드 합성
InChI: InChI=1S/C6H7N3O4/c1-8-4(10)3(7-13)5(11)9(2)6(8)12/h13H,1-2H3
InChIKey: BVSCIXRAKUKIET-UHFFFAOYSA-N
SMILES: C1(=O)N(C)C(=O)/C(=N/O)/C(=O)N1C

화학적 성질

5-hydroxyimino-1,3-dimethyl-1,3-diazinane-2,4,6-trione is White powder

안전 및 규제

안전 데이터

wgk: WGK 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도5-hydroxyimino-1,3-dimethyl-1,3-diazinane-2,4,6-trione is used as a coupling reagent, which shows superior properties in terms of minimizing racemization. The color changes from blue at the beginning of the reaction to yellowish green after completion.