3-amino-1-(furan-2-ylmethyl)urea

• ChemBase ID: 264373
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: C(=O)(NCc1occc1)NN
• Canonical SMILES: NNC(=O)NCc1ccco1
• InChI: InChI=1S/C6H9N3O2/c7-9-6(10)8-4-5-2-1-3-11-5/h1-3H,4,7H2,(H2,8,9,10)
• InChIKey: QDPVGVAUSXDJJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(furan-2-ylmethyl)urea
• IUPAC Traditional name: 3-amino-1-(furan-2-ylmethyl)urea
• Synonyms: 3-amino-1-(furan-2-ylmethyl)urea

Database IDs

• MDL Number: MFCD11212732
• PubChem SID: 164320283
• PubChem CID: 43164031

CALCULATED PROPERTIES

• Acid pKa: 11.77919
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.6535572
• LogD (pH = 7.4): -0.6519521
• Log P: -0.6519137
• Molar Refractivity: 39.5269 cm^3
• Polarizability: 14.718904 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): -1.18

Product Information

• Purity: 95%