1-amino-3-methylurea

• ChemBase ID: 263228
• Molecular Formular: C2H7N3O
• Molecular Mass: 89.09648
• Monoisotopic Mass: 89.05891186
• SMILES: C(=O)(NN)NC
• Canonical SMILES: CNC(=O)NN
• InChI: InChI=1S/C2H7N3O/c1-4-2(6)5-3/h3H2,1H3,(H2,4,5,6)
• InChIKey: LHYKTQVFLKHQSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-methylurea
• IUPAC Traditional name: 1-amino-3-methylurea
• Synonyms: 1-amino-3-methylurea

Database IDs

• MDL Number: MFCD02676511
• PubChem SID: 164319138
• PubChem CID: 256005

CALCULATED PROPERTIES

• Acid pKa: 12.984989
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.438282
• LogD (pH = 7.4): -1.4366556
• Log P: -1.4366335
• Molar Refractivity: 22.5234 cm^3
• Polarizability: 8.260161 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): -2.124

Product Information

• Purity: 95%