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

• ChemBase ID: 14244
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: c12c(ccc(c1)C(=O)NCCCCCC(=O)O)OCCO2
• Canonical SMILES: OC(=O)CCCCCNC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H19NO5/c17-14(18)4-2-1-3-7-16-15(19)11-5-6-12-13(10-11)21-9-8-20-12/h5-6,10H,1-4,7-9H2,(H,16,19)(H,17,18)
• InChIKey: JKDCOQLAAZHAKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01245239
• PubChem SID: 160977551
• PubChem CID: 3135438

CALCULATED PROPERTIES

• Acid pKa: 4.073996
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.014895972
• LogD (pH = 7.4): -1.6616209
• Log P: 1.4534893
• Molar Refractivity: 75.7315 cm^3
• Polarizability: 29.104607 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false