6-methyl-5-nitropyrimidine-2,4-diol

• ChemBase ID: 108859
• Molecular Formular: C5H5N3O4
• Molecular Mass: 171.1109
• Monoisotopic Mass: 171.02800566
• SMILES: Cc1c(c(O)nc(O)n1)[N+](=O)[O-]
• Canonical SMILES: Oc1nc(C)c(c(n1)O)[N+](=O)[O-]
• InChI: InChI=1S/C5H5N3O4/c1-2-3(8(11)12)4(9)7-5(10)6-2/h1H3,(H2,6,7,9,10)
• InChIKey: LIVYMRJSNFHYEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-nitropyrimidine-2,4-diol
• IUPAC Traditional name: 6-methyl-5-nitropyrimidine-2,4-diol
• Synonyms: 2,4-DIHYDROXY-6-METHYL-5-NITROPYRIMIDINE; 5-Nitro-6-methyluracil; 2,4-Dihydroxy-6-methyl-5-nitropyrimidine

Database IDs

• CAS Number: 16632-21-6
• EC Number: 240-688-1
• MDL Number: MFCD00047362
• PubChem SID: 162095663; 24894207
• PubChem CID: 85523

CALCULATED PROPERTIES

• Acid pKa: 9.383629
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7871471
• LogD (pH = 7.4): 0.7828054
• Log P: 0.7872027
• Molar Refractivity: 38.8598 cm^3
• Polarizability: 13.702766 Å^3
• Polar Surface Area: 112.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

DETAILS

MP Biomedicals - 05209016

MP Biomedicals Rare Chemical collection