3-amino-1-(2H-1,3-benzodioxol-5-yl)urea

• ChemBase ID: 280267
• Molecular Formular: C8H9N3O3
• Molecular Mass: 195.17536
• Monoisotopic Mass: 195.06439116
• SMILES: C(=O)(Nc1cc2c(OCO2)cc1)NN
• Canonical SMILES: NNC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C8H9N3O3/c9-11-8(12)10-5-1-2-6-7(3-5)14-4-13-6/h1-3H,4,9H2,(H2,10,11,12)
• InChIKey: AEVPORUAGITDBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2H-1,3-benzodioxol-5-yl)urea
• IUPAC Traditional name: 3-amino-1-(2H-1,3-benzodioxol-5-yl)urea
• Synonyms: 3-amino-1-(2H-1,3-benzodioxol-5-yl)urea

Database IDs

• MDL Number: MFCD11212586
• PubChem SID: 180665798
• PubChem CID: 21803216

CALCULATED PROPERTIES

• Acid pKa: 12.918036
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.20310262
• LogD (pH = 7.4): 0.20415373
• Log P: 0.20416842
• Molar Refractivity: 49.8487 cm^3
• Polarizability: 18.4739 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 0.08

Product Information

• Purity: 95%