6-amino-5-iodo-1,2-dihydropyrimidin-2-one

• ChemBase ID: 286879
• Molecular Formular: C4H4IN3O
• Molecular Mass: 236.99853
• Monoisotopic Mass: 236.93990976
• SMILES: O=c1ncc(I)c(N)[nH]1
• Canonical SMILES: Nc1c(I)cnc(=O)[nH]1
• InChI: InChI=1S/C4H4IN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)
• InChIKey: UFVWJVAMULFOMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-iodo-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4-amino-5-iodo-3H-pyrimidin-2-one
• Synonyms: 6-Amino-5-iodopyrimidin-2(1H)-one

Database IDs

• CAS Number: 1122-44-7
• PubChem SID: 180672410
• PubChem CID: 14281

CALCULATED PROPERTIES

• Acid pKa: 8.553814
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1622601
• LogD (pH = 7.4): -0.18791367
• Log P: -0.16192034
• Molar Refractivity: 51.3638 cm^3
• Polarizability: 15.623884 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%