2-amino-6-hydroxy-3,4-dihydropyrimidin-4-one

• ChemBase ID: 294443
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: Nc1nc(O)cc(=O)[nH]1
• Canonical SMILES: Oc1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C4H5N3O2/c5-4-6-2(8)1-3(9)7-4/h1H,(H4,5,6,7,8,9)
• InChIKey: AUFJTVGCSJNQIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-hydroxy-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-amino-6-hydroxy-3H-pyrimidin-4-one
• Synonyms: 2-Amino-4,6-dihydroxypyrimidine

Database IDs

• CAS Number: 56-09-7
• MDL Number: MFCD00006094
• PubChem SID: 180679974
• PubChem CID: 66131

CALCULATED PROPERTIES

• Acid pKa: 6.121339
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.77508354
• LogD (pH = 7.4): -1.9728351
• Log P: -0.64948124
• Molar Refractivity: 39.427 cm^3
• Polarizability: 10.963788 Å^3
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%