1,3-dimethyl-5-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dione hydrate

• ChemBase ID: 138817
• Molecular Formular: C6H9N3O5
• Molecular Mass: 203.15276
• Monoisotopic Mass: 203.0542204
• SMILES: Cn1cc(c(=O)n(c1=O)C)[N+](=O)[O-].O
• Canonical SMILES: O=c1n(C)cc(c(=O)n1C)[N+](=O)[O-].O
• InChI: InChI=1S/C6H7N3O4.H2O/c1-7-3-4(9(12)13)5(10)8(2)6(7)11;/h3H,1-2H3;1H2
• InChIKey: BGTJIFRRJFCEPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dione hydrate
• IUPAC Traditional name: 1,3-dimethyl-5-nitropyrimidine-2,4-dione hydrate
• Synonyms: 1,3-Dimethyl-5-nitrouracil hydrate; 1,3-二甲基-5-硝基尿嘧啶 水合物

Database IDs

• CAS Number: 41613-26-7
• EC Number: 255-462-8
• MDL Number: MFCD00167334
• PubChem SID: 162233068; 24867643
• PubChem CID: 2723823

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6469506
• LogD (pH = 7.4): -0.6469506
• Log P: -0.6469506
• Molar Refractivity: 42.0564 cm^3
• Polarizability: 15.408037 Å^3
• Polar Surface Area: 86.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-160 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H7N3O4 · xH2O

DETAILS

Sigma Aldrich - 441228

Packaging
5 g in glass bottle