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

• ChemBase ID: 11643
• Molecular Formular: C13H15NO5
• Molecular Mass: 265.2619
• Monoisotopic Mass: 265.09502259
• SMILES: C(=O)(NC(CC)C(=O)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCC(C(=O)O)NC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C13H15NO5/c1-2-9(13(16)17)14-12(15)8-3-4-10-11(7-8)19-6-5-18-10/h3-4,7,9H,2,5-6H2,1H3,(H,14,15)(H,16,17)
• InChIKey: PYAFXDJGWFDAMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 436855-75-3
• MDL Number: MFCD03130330
• PubChem SID: 160974950
• PubChem CID: 2926538

CALCULATED PROPERTIES

• Acid pKa: 3.122513
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2198142
• LogD (pH = 7.4): -2.3281527
• Log P: 1.1299646
• Molar Refractivity: 66.093 cm^3
• Polarizability: 25.452465 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false