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

• ChemBase ID: 12938
• Molecular Formular: C12H13NO5
• Molecular Mass: 251.23532
• Monoisotopic Mass: 251.07937252
• SMILES: c12c(ccc(c1)C(=O)NC(C(=O)O)C)OCCO2
• Canonical SMILES: OC(=O)C(NC(=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C12H13NO5/c1-7(12(15)16)13-11(14)8-2-3-9-10(6-8)18-5-4-17-9/h2-3,6-7H,4-5H2,1H3,(H,13,14)(H,15,16)
• InChIKey: BXUOABIVUVVWJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02577856
• PubChem SID: 160976245
• PubChem CID: 653362

CALCULATED PROPERTIES

• Acid pKa: 3.0187788
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8380215
• LogD (pH = 7.4): -2.8648822
• Log P: 0.60744226
• Molar Refractivity: 61.569 cm^3
• Polarizability: 23.630274 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