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

• ChemBase ID: 14430
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: c12c(ccc(c1)C(=O)NC(CCCC)C(=O)O)OCCO2
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H19NO5/c1-2-3-4-11(15(18)19)16-14(17)10-5-6-12-13(9-10)21-8-7-20-12/h5-6,9,11H,2-4,7-8H2,1H3,(H,16,17)(H,18,19)
• InChIKey: AORPGIXDYDUHBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02233290
• PubChem SID: 160977737
• PubChem CID: 3143395

CALCULATED PROPERTIES

• Acid pKa: 3.307384
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1567769
• LogD (pH = 7.4): -1.405432
• Log P: 2.0191019
• Molar Refractivity: 75.295 cm^3
• Polarizability: 29.104498 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false