4-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]butanoic acid

• ChemBase ID: 14250
• Molecular Formular: C13H15NO5
• Molecular Mass: 265.2619
• Monoisotopic Mass: 265.09502259
• SMILES: c12c(cc(cc1)NC(=O)CCCC(=O)O)OCCO2
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCCC(=O)O
• InChI: InChI=1S/C13H15NO5/c15-12(2-1-3-13(16)17)14-9-4-5-10-11(8-9)19-7-6-18-10/h4-5,8H,1-3,6-7H2,(H,14,15)(H,16,17)
• InChIKey: IRZIZCCPTGGJGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]butanoic acid
• Synonyms: 5-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD01341139
• PubChem SID: 160977557
• PubChem CID: 3135583

CALCULATED PROPERTIES

• Acid pKa: 3.694897
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.81021667
• LogD (pH = 7.4): -2.314002
• Log P: 0.99352014
• Molar Refractivity: 67.3727 cm^3
• Polarizability: 25.646597 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false