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

• ChemBase ID: 123851
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: c12cc(NC(=O)CN)ccc1OCO2
• Canonical SMILES: NCC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H10N2O3/c10-4-9(12)11-6-1-2-7-8(3-6)14-5-13-7/h1-3H,4-5,10H2,(H,11,12)
• InChIKey: WHPGBQBVYRZGGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(2H-1,3-benzodioxol-5-yl)acetamide
• IUPAC Traditional name: 2-amino-N-(2H-1,3-benzodioxol-5-yl)acetamide
• Synonyms: 2-amino-N-(benzo[d][1,3]dioxol-5-yl)acetamide

Database IDs

• PubChem SID: 162218204
• PubChem CID: 22690417

CALCULATED PROPERTIES

• Acid pKa: 13.535347
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4629982
• LogD (pH = 7.4): -0.76859176
• Log P: -0.08994019
• Molar Refractivity: 50.0476 cm^3
• Polarizability: 19.236612 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true