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

• ChemBase ID: 30402
• Molecular Formular: C12H13NO5
• Molecular Mass: 251.23532
• Monoisotopic Mass: 251.07937252
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)NC(C(=O)O)C
• Canonical SMILES: OC(=O)C(NC(=O)C1COc2c(O1)cccc2)C
• InChI: InChI=1S/C12H13NO5/c1-7(12(15)16)13-11(14)10-6-17-8-4-2-3-5-9(8)18-10/h2-5,7,10H,6H2,1H3,(H,13,14)(H,15,16)
• InChIKey: ULDXJXWXLCPYOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06010287
• PubChem SID: 160993709
• PubChem CID: 3152944

CALCULATED PROPERTIES

• Acid pKa: 3.3083036
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5351733
• LogD (pH = 7.4): -2.784533
• Log P: 0.63979894
• Molar Refractivity: 60.1427 cm^3
• Polarizability: 23.835125 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