3-(2H-1,3-benzodioxol-5-yl)-2-acetamidopropanoic acid

• ChemBase ID: 267470
• Molecular Formular: C12H13NO5
• Molecular Mass: 251.23532
• Monoisotopic Mass: 251.07937252
• SMILES: C(C(=O)O)(NC(=O)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CC(=O)NC(C(=O)O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H13NO5/c1-7(14)13-9(12(15)16)4-8-2-3-10-11(5-8)18-6-17-10/h2-3,5,9H,4,6H2,1H3,(H,13,14)(H,15,16)
• InChIKey: DNJSHXYKYRIMOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02113311
• PubChem SID: 164323380
• PubChem CID: 2754379

CALCULATED PROPERTIES

• Acid pKa: 3.3130476
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.650779
• LogD (pH = 7.4): -2.9036112
• Log P: 0.5196951
• Molar Refractivity: 60.327 cm^3
• Polarizability: 23.83045 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.785

Product Information

• Purity: 95%