2-(2,3-dihydro-1,4-benzodioxin-6-ylformamido)acetic acid

• ChemBase ID: 11313
• Molecular Formular: C11H11NO5
• Molecular Mass: 237.20874
• Monoisotopic Mass: 237.06372246
• SMILES: C(=O)(c1cc2c(OCCO2)cc1)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C11H11NO5/c13-10(14)6-12-11(15)7-1-2-8-9(5-7)17-4-3-16-8/h1-2,5H,3-4,6H2,(H,12,15)(H,13,14)
• InChIKey: ZHZKJEDTKSCXFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-ylformamido)acetic acid
• IUPAC Traditional name: (2,3-dihydro-1,4-benzodioxin-6-ylformamido)acetic acid
• Synonyms: [(2,3-Dihydro-benzo[1,4]dioxine-6-carbonyl)-amino]-acetic acid; [(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)amino]acetic acid

Database IDs

• MDL Number: MFCD02577857
• PubChem SID: 160974620
• PubChem CID: 646722

CALCULATED PROPERTIES

• Acid pKa: 2.9450145
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4737644
• LogD (pH = 7.4): -3.4420907
• Log P: 0.03867801
• Molar Refractivity: 57.0751 cm^3
• Polarizability: 21.81131 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.799

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%