5-aminopyrimidine-2-carboxylic acid

• ChemBase ID: 293477
• Molecular Formular: C5H5N3O2
• Molecular Mass: 139.1121
• Monoisotopic Mass: 139.03817642
• SMILES: Nc1cnc(nc1)C(=O)O
• Canonical SMILES: OC(=O)c1ncc(cn1)N
• InChI: InChI=1S/C5H5N3O2/c6-3-1-7-4(5(9)10)8-2-3/h1-2H,6H2,(H,9,10)
• InChIKey: GFQGXKOUBNWXJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-aminopyrimidine-2-carboxylic acid
• IUPAC Traditional name: 5-aminopyrimidine-2-carboxylic acid
• Synonyms: 5-Aminopyrimidine-2-carboxylic acid

Database IDs

• CAS Number: 56621-98-8
• MDL Number: MFCD06658331
• PubChem SID: 180679008
• PubChem CID: 12215997

CALCULATED PROPERTIES

• Acid pKa: 2.8609219
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3399029
• LogD (pH = 7.4): -4.035874
• Log P: -0.4675021
• Molar Refractivity: 34.3398 cm^3
• Polarizability: 12.154394 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%