hydroxy(15N1)urea

• ChemBase ID: 171430
• Molecular Formular: CH4N2O2
• Molecular Mass: 77.0480689
• Monoisotopic Mass: 77.02431227
• SMILES: NC(=O)[15NH]O
• Canonical SMILES: NC(=O)[15NH]O
• InChI: InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)/i3+1
• InChIKey: VSNHCAURESNICA-LBPDFUHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hydroxy(^1^5N₁)urea
• IUPAC Traditional name: hydroxy(^1^5N₁)urea
• Synonyms: N-Hydroxyurea-15N; Biosupressin-15N; Carbamohydroxamic Acid-15N; Carbamoyl Oxime-15N; Cytodrox-15N; Droxia-15N; HU-15N; Hidrix-15N; Hydrea-15N; Hydreia-15N; Hydroxycarbamide-15N; Hydroxycarbamine-15N; N-(Aminocarbonyl)hydroxylamine-15N; Hydura-15N; Hydurea-15N; Litaler-15N; Litalir-15N; N-Carbamoylhydroxylamine-15N; NCI C04831-15N; NSC 32065-15N; Oxyurea-15N; SK 22591-15N; SQ 1089-15N; Hydroxy Urea-15N

Database IDs

• CAS Number: 214331-53-0
• PubChem SID: 164227340
• PubChem CID: 11469042

CALCULATED PROPERTIES

• Acid pKa: 10.140479
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.3670254
• LogD (pH = 7.4): -1.3677943
• Log P: -1.3670156
• Molar Refractivity: 14.9072 cm^3
• Polarizability: 5.76081 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Hot Alcohol; Water
• Apperance: Off-White Crystalline Solid
• Melting Point: 133-136°C

DETAILS

Toronto Research Chemicals - H991010

Labelled Hydroxyurea. An anti-neoplastic - inhibits ribonucleoside reductase and DNA replication. A potential therapy for sickle cell anemia which involves the nitrosylation of sickle cell hemoglobin. Horseradish peroxidase catalyzes nitric oxide formatio

REFERENCES

• Ratcliffe, W., et al.: Lancet, 339, 164 (1992)
• Roodman, G., et al.: Cancer, 80, 1557 (1992)
• Horwitz, M., et al.: J. Clin. Endocrinol. Metab., 2003, 88, 1603 (1992)