5-aminopyrimidine-4-carboxylic acid

• ChemBase ID: 799392
• Molecular Formular: C5H5N3O2
• Molecular Mass: 139.1121
• Monoisotopic Mass: 139.03817642
• SMILES: c1(c(ncnc1)C(=O)O)N
• Canonical SMILES: OC(=O)c1ncncc1N
• InChI: InChI=1S/C5H5N3O2/c6-3-1-7-2-8-4(3)5(9)10/h1-2H,6H2,(H,9,10)
• InChIKey: XRXXONFCDCIHQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-aminopyrimidine-4-carboxylic acid
• IUPAC Traditional name: 5-aminopyrimidine-4-carboxylic acid
• Synonyms: 5-Amino-pyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 59950-53-7

CALCULATED PROPERTIES

• Acid pKa: 4.1610093
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4431164
• LogD (pH = 7.4): -3.146495
• Log P: -0.08575726
• Molar Refractivity: 34.3069 cm^3
• Polarizability: 12.150823 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%