6-amino-5-methyl-1,2-dihydropyrimidin-2-one hydrochloride

• ChemBase ID: 173497
• Molecular Formular: C5H8ClN3O
• Molecular Mass: 161.58952
• Monoisotopic Mass: 161.03558957
• SMILES: n1c(=O)[nH]c(c(c1)C)N.Cl
• Canonical SMILES: Cc1cnc(=O)[nH]c1N.Cl
• InChI: InChI=1S/C5H7N3O.ClH/c1-3-2-7-5(9)8-4(3)6;/h2H,1H3,(H3,6,7,8,9);1H
• InChIKey: ANWMULVRPAUPJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-methyl-1,2-dihydropyrimidin-2-one hydrochloride
• IUPAC Traditional name: 5-methylcytosine hydrochloride
• Synonyms: 4-Amino-2-hydroxy-5-methylpyrimidine hydrochloride; 5-Methylcytosine hydrochloride; 4-Amino-2-hydroxy-5-methyl-pyrimidine Hydrochloride; 4-Amino-5-methyl-2(1H)-pyrimidinone MonoHydrochloride; 5-Methyl Cytosine Hydrochloride

Database IDs

• CAS Number: 58366-64-6
• EC Number: 261-223-9
• MDL Number: MFCD00035313
• PubChem SID: 164229407
• PubChem CID: 94029

CALCULATED PROPERTIES

• Acid pKa: 10.078233
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.75206685
• LogD (pH = 7.4): -0.75286156
• Log P: -0.7520553
• Molar Refractivity: 42.3719 cm^3
• Polarizability: 12.08672 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: >300°C (dec.); 298°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: This compound looses chloride readily. Keep container tightl
• TSCA Listed: 否

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - M294700

A derivative of Dibarbituric acid.

REFERENCES

• Hitchings, G.H., et al.: J. Biol. Chem., 177, 357 (1949)