4-aminopyrimidine-5-carboxylic acid

• ChemBase ID: 12535
• Molecular Formular: C5H5N3O2
• Molecular Mass: 139.1121
• Monoisotopic Mass: 139.03817642
• SMILES: n1cnc(c(c1)C(=O)O)N
• Canonical SMILES: OC(=O)c1cncnc1N
• InChI: InChI=1S/C5H5N3O2/c6-4-3(5(9)10)1-7-2-8-4/h1-2H,(H,9,10)(H2,6,7,8)
• InChIKey: ZUBDZQFROMAIPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20737-41-1
• MDL Number: MFCD00047383
• PubChem SID: 160975842
• PubChem CID: 1201440

CALCULATED PROPERTIES

• Acid pKa: 2.5932798
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2528883
• LogD (pH = 7.4): -2.688932
• Log P: -1.0395598
• Molar Refractivity: 34.9924 cm^3
• Polarizability: 12.140804 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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