2-aminopyrimidine-4-carboxylic acid

• ChemBase ID: 64551
• Molecular Formular: C5H5N3O2
• Molecular Mass: 139.1121
• Monoisotopic Mass: 139.03817642
• SMILES: n1c(nccc1C(=O)O)N
• Canonical SMILES: Nc1nccc(n1)C(=O)O
• InChI: InChI=1S/C5H5N3O2/c6-5-7-2-1-3(8-5)4(9)10/h1-2H,(H,9,10)(H2,6,7,8)
• InChIKey: GKFPFLBDQJVJIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminopyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2-aminopyrimidine-4-carboxylic acid
• Synonyms: 4-Carboxypyrimidin-2-amine; 2-Aminopyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 2164-65-0
• MDL Number: MFCD07783936
• PubChem SID: 162030290
• PubChem CID: 247194

CALCULATED PROPERTIES

• Acid pKa: 4.374992
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3327016
• LogD (pH = 7.4): -3.0534816
• Log P: -0.05697124
• Molar Refractivity: 34.2529 cm^3
• Polarizability: 12.14868 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%