1-amino-3-hydroxyurea

• ChemBase ID: 40878
• Molecular Formular: CH5N3O2
• Molecular Mass: 91.0693
• Monoisotopic Mass: 91.03817642
• SMILES: C(=O)(NN)NO
• Canonical SMILES: NNC(=O)NO
• InChI: InChI=1S/CH5N3O2/c2-3-1(5)4-6/h6H,2H2,(H2,3,4,5)
• InChIKey: CNRHKPRBIKMGPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-hydroxyurea
• IUPAC Traditional name: 1-amino-3-hydroxyurea
• Synonyms: N-Hydroxy-1-hydrazinecarboxamide

Database IDs

• CAS Number: 21520-79-6
• MDL Number: MFCD03791199
• PubChem SID: 162045641
• PubChem CID: 282741

CALCULATED PROPERTIES

• Acid pKa: 9.940463
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -1.6642295
• LogD (pH = 7.4): -1.6647291
• Log P: -1.6634912
• Molar Refractivity: 19.3913 cm^3
• Polarizability: 7.182721 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132 °C; 130-132°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%