6-amino-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 84910
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: [nH]1c(=O)[nH]c(=O)cc1N
• Canonical SMILES: Nc1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)
• InChIKey: LNDZXOWGUAIUBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-aminouracil
• Synonyms: 6-aminopyrimidine-2,4(1H,3H)-dione; 4-AMIN0-2,6-DIHYDROXYPYRIMIDINE; 4-Amino-2,6-dihydroxypyrimidine; 6-Aminopyrimidine-2,4(1H,3H)-dione; 6-Aminouracil

Database IDs

• CAS Number: 873-83-6
• MDL Number: MFCD00068470; MFCD00006071
• PubChem SID: 162072026
• PubChem CID: 70120

CALCULATED PROPERTIES

• Acid pKa: 9.649474
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.3565208
• LogD (pH = 7.4): -1.3589008
• Log P: -1.3564904
• Molar Refractivity: 38.9053 cm^3
• Polarizability: 10.840235 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >360°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05202455

MP Biomedicals Rare Chemical collection