6-amino-1-methyl-5-nitroso-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 59960
• Molecular Formular: C5H6N4O3
• Molecular Mass: 170.12614
• Monoisotopic Mass: 170.04399007
• SMILES: n1(c(c(c(=O)[nH]c1=O)N=O)N)C
• Canonical SMILES: O=Nc1c(=O)[nH]c(=O)n(c1N)C
• InChI: InChI=1S/C5H6N4O3/c1-9-3(6)2(8-12)4(10)7-5(9)11/h6H2,1H3,(H,7,10,11)
• InChIKey: AHOWVSJPUQTRNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-methyl-5-nitroso-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1-methyl-5-nitroso-3H-pyrimidine-2,4-dione
• Synonyms: 6-Amino-1-methyl-5-nitroso-1H-pyrimidine-2,4-dione; 6-Amino-1-methyl-5-nitrosouracil; 6-Amino-1-methyl-5-nitrosopyrimidine-2,4(1H,3H)-dione; 6-AMINO-1-METHYL-5-NITROSOURACIL; 6-氨基-1-甲基-5-亚硝基尿嘧啶; 6-氨基-1-甲基-5-硝基尿嘧啶

Database IDs

• CAS Number: 6972-78-7
• EC Number: 230-213-6
• MDL Number: MFCD01104056
• PubChem SID: 24880336; 162064723
• PubChem CID: 81448

CALCULATED PROPERTIES

• Acid pKa: 8.101535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4333282
• LogD (pH = 7.4): -1.510026
• Log P: -1.4322548
• Molar Refractivity: 47.3477 cm^3
• Polarizability: 13.856891 Å^3
• Polar Surface Area: 104.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C5H6N4O3

DETAILS

Sigma Aldrich - 566969

Packaging
25 g in glass bottle