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

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Basic information

CAS: 5417-13-0
Standard SMILES: Cn1c(O)c(N=O)c(=O)n(C)c1=O
InChIKey: ZKKRUZAUFNFQRI-UHFFFAOYSA-N
Molecular formula: C6H7N3O4
Average molar mass: 185.14 g/mol
Monoisotopic mass: 185.04365571

Names & identifiers

Preferred name: 6-Hydroxy-1,3-dimethyl-5-nitrosopyrimidine-2,4(1H,3H)-dione
IUPAC: 6-hydroxy-1,3-dimethyl-5-nitrosopyrimidine-2,4-dione
English name: 5-hydroxyimino-1,3-dimethyl-1,3-diazinane-2,4,6-trione
Molecular formula: C6H7N3O4
Molecular weight: 185.14

Names & synonyms

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

Show more names

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

Database identifiers

CAS: 5417-13-0、54784-33-7

Properties

Computed structural properties

XLogP: -0.6
Topological polar surface area: 90.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 322

Physicochemical properties

Melting point: 137 · 137-142°C
Boiling point: 312.37 · 312.370±25.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.6 g/cm3 · 1.6g/cm3
storage temp.: 2 · 2-8°C
form: powder
pka: 6.812 · 6.812±0.20(predicted)
Major Application: peptide synthesis
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
UNSPSC Code: 12352107 · 12352107
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

Safety data

wgk: WGK 3
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H319-H315
REACH Registrations: Active
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Applications · 1 item

Uses5-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.