3-amino-1-methyl-1,2,3,6-tetrahydropyridine-2,6-dione

• ChemBase ID: 295014
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: CN1C(=O)C=CC(C1=O)N
• Canonical SMILES: O=C1C=CC(C(=O)N1C)N
• InChI: InChI=1S/C6H8N2O2/c1-8-5(9)3-2-4(7)6(8)10/h2-4H,7H2,1H3
• InChIKey: YCNDEFIHBIUVOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-methyl-1,2,3,6-tetrahydropyridine-2,6-dione
• IUPAC Traditional name: 3-amino-1-methyl-3H-pyridine-2,6-dione
• Synonyms: 1,3-Dimethyluracil; 1,3-二甲基尿嘧啶

Database IDs

• CAS Number: 874-14-6
• EC Number: 212-856-4
• MDL Number: MFCD00038065
• Beilstein Number: 124074
• PubChem SID: 180680545
• PubChem CID: 73994969

CALCULATED PROPERTIES

• Acid pKa: 7.796752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8712714
• LogD (pH = 7.4): -1.3599254
• Log P: -1.3054668
• Molar Refractivity: 35.8681 cm^3
• Polarizability: 13.663687 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-122°C

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 99%