2-(2,3-dihydro-1,4-benzodioxin-2-ylformamido)acetic acid

• ChemBase ID: 13446
• Molecular Formular: C11H11NO5
• Molecular Mass: 237.20874
• Monoisotopic Mass: 237.06372246
• SMILES: c1ccc2c(c1)OC(CO2)C(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C11H11NO5/c13-10(14)5-12-11(15)9-6-16-7-3-1-2-4-8(7)17-9/h1-4,9H,5-6H2,(H,12,15)(H,13,14)
• InChIKey: KYAQMQWZVQTOSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-2-ylformamido)acetic acid
• IUPAC Traditional name: (2,3-dihydro-1,4-benzodioxin-2-ylformamido)acetic acid
• Synonyms: [(2,3-Dihydro-benzo[1,4]dioxine-2-carbonyl)-amino]-acetic acid

Database IDs

• MDL Number: MFCD03724917
• PubChem SID: 160976753
• PubChem CID: 2946726

CALCULATED PROPERTIES

• Acid pKa: 3.2491124
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1599984
• LogD (pH = 7.4): -3.365359
• Log P: 0.0710347
• Molar Refractivity: 55.6488 cm^3
• Polarizability: 22.014378 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false