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

• ChemBase ID: 233361
• Molecular Formular: C10H9NO5
• Molecular Mass: 223.18216
• Monoisotopic Mass: 223.04807239
• SMILES: C(=O)(c1cc2c(OCO2)cc1)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H9NO5/c12-9(13)4-11-10(14)6-1-2-7-8(3-6)16-5-15-7/h1-3H,4-5H2,(H,11,14)(H,12,13)
• InChIKey: FWHKWFNOFSQUIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 27855-25-0
• MDL Number: MFCD00617653
• PubChem SID: 164289271
• PubChem CID: 2331949

CALCULATED PROPERTIES

• Acid pKa: 2.921919
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3844283
• LogD (pH = 7.4): -3.334382
• Log P: 0.14877895
• Molar Refractivity: 51.8846 cm^3
• Polarizability: 19.993832 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 0.44

Product Information

• Purity: 95%