2-(2H-1,3-benzodioxol-5-ylformamido)propanoic acid

• ChemBase ID: 279727
• Molecular Formular: C11H11NO5
• Molecular Mass: 237.20874
• Monoisotopic Mass: 237.06372246
• SMILES: C(=O)(NC(C(=O)O)C)c1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)C(NC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C11H11NO5/c1-6(11(14)15)12-10(13)7-2-3-8-9(4-7)17-5-16-8/h2-4,6H,5H2,1H3,(H,12,13)(H,14,15)
• InChIKey: ZQTNEDLWAHZBSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-ylformamido)propanoic acid
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-ylformamido)propanoic acid
• Synonyms: (2R)-2-[(1,3-benzodioxol-5-ylcarbonyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD09044266
• PubChem SID: 164335637
• PubChem CID: 16228266

CALCULATED PROPERTIES

• Acid pKa: 3.0038214
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7415814
• LogD (pH = 7.4): -2.7565978
• Log P: 0.7175432
• Molar Refractivity: 56.3785 cm^3
• Polarizability: 21.8089 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.149

Product Information

• Purity: 95%