4-amino-2-hydroxypyrimidine-5-carboxylic acid

• ChemBase ID: 61003
• Molecular Formular: C5H5N3O3
• Molecular Mass: 155.1115
• Monoisotopic Mass: 155.03309104
• SMILES: n1c(c(C(=O)O)cnc1O)N
• Canonical SMILES: Oc1ncc(c(n1)N)C(=O)O
• InChI: InChI=1S/C5H5N3O3/c6-3-2(4(9)10)1-7-5(11)8-3/h1H,(H,9,10)(H3,6,7,8,11)
• InChIKey: BLQMCTXZEMGOJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-hydroxypyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-amino-2-hydroxypyrimidine-5-carboxylic acid
• Synonyms: 4-amino-2-hydroxy-5-pyrimidinecarboxylic acid; 4-Amino-2-hydroxypyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 3650-93-9
• MDL Number: MFCD00047368
• PubChem SID: 162026744
• PubChem CID: 77213

CALCULATED PROPERTIES

• Acid pKa: 4.4254603
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.6118897
• LogD (pH = 7.4): -2.3716023
• Log P: 0.49807063
• Molar Refractivity: 36.9193 cm^3
• Polarizability: 12.846343 Å^3
• Polar Surface Area: 109.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false