3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid

• ChemBase ID: 11425
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: c12cc(NCCC(=O)O)ccc1OCCO2
• Canonical SMILES: OC(=O)CCNc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C11H13NO4/c13-11(14)3-4-12-8-1-2-9-10(7-8)16-6-5-15-9/h1-2,7,12H,3-6H2,(H,13,14)
• InChIKey: VOWKZYWNFALNAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 436087-14-8
• MDL Number: MFCD03701698
• PubChem SID: 160974732
• PubChem CID: 650034

CALCULATED PROPERTIES

• Acid pKa: 3.574408
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0521299
• LogD (pH = 7.4): -2.4151921
• Log P: -0.9059668
• Molar Refractivity: 57.9932 cm^3
• Polarizability: 21.876076 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false