6-amino-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde

• ChemBase ID: 15186
• Molecular Formular: C5H5N3O3
• Molecular Mass: 155.1115
• Monoisotopic Mass: 155.03309104
• SMILES: c1(c([nH]c(=O)[nH]c1=O)N)C=O
• Canonical SMILES: O=Cc1c(N)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C5H5N3O3/c6-3-2(1-9)4(10)8-5(11)7-3/h1H,(H4,6,7,8,10,11)
• InChIKey: ATJXOYWILMXBMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4-amino-2,6-dioxo-1,3-dihydropyrimidine-5-carbaldehyde
• Synonyms: 6-Amino-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidine-5-carbaldehyde; 6-amino-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde

Database IDs

• CAS Number: 87166-64-1
• MDL Number: MFCD20502502; MFCD06011085
• PubChem SID: 160978493
• PubChem CID: 3159637

CALCULATED PROPERTIES

• Acid pKa: 9.114152
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9279679
• LogD (pH = 7.4): -1.9360754
• Log P: -1.9278635
• Molar Refractivity: 44.0542 cm^3
• Polarizability: 12.828816 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.39

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%