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

• ChemBase ID: 11316
• Molecular Formular: C13H15NO5
• Molecular Mass: 265.2619
• Monoisotopic Mass: 265.09502259
• SMILES: C(=O)(c1cc2c(OCCO2)cc1)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C13H15NO5/c15-12(16)2-1-5-14-13(17)9-3-4-10-11(8-9)19-7-6-18-10/h3-4,8H,1-2,5-7H2,(H,14,17)(H,15,16)
• InChIKey: SPMJCNVCTWWTOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02577860
• PubChem SID: 160974623
• PubChem CID: 3143397

CALCULATED PROPERTIES

• Acid pKa: 3.5827641
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3476676
• LogD (pH = 7.4): -2.7846384
• Log P: 0.564352
• Molar Refractivity: 66.5295 cm^3
• Polarizability: 25.452572 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