3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid

• ChemBase ID: 274296
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c12c(OCCCO1)ccc(c2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C12H14O4/c13-12(14)5-3-9-2-4-10-11(8-9)16-7-1-6-15-10/h2,4,8H,1,3,5-7H2,(H,13,14)
• InChIKey: BGYULEYHGWKPDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
• Synonyms: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid

Database IDs

• MDL Number: MFCD09881139
• PubChem SID: 164330206
• PubChem CID: 33702584

CALCULATED PROPERTIES

• Acid pKa: 3.9985335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11776519
• LogD (pH = 7.4): -1.5312556
• Log P: 1.6286551
• Molar Refractivity: 57.7894 cm^3
• Polarizability: 22.54412 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 1.986

Product Information

• Purity: 95%