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

• ChemBase ID: 278527
• Molecular Formular: C12H14O4S
• Molecular Mass: 254.30216
• Monoisotopic Mass: 254.06127993
• SMILES: c12cc(SCCC(=O)O)ccc1OCCCO2
• Canonical SMILES: OC(=O)CCSc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C12H14O4S/c13-12(14)4-7-17-9-2-3-10-11(8-9)16-6-1-5-15-10/h2-3,8H,1,4-7H2,(H,13,14)
• InChIKey: NCPVLLXQDURDTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09048151
• PubChem SID: 164334437
• PubChem CID: 16775715

CALCULATED PROPERTIES

• Acid pKa: 3.5804996
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12839043
• LogD (pH = 7.4): -1.563972
• Log P: 1.7857733
• Molar Refractivity: 65.4729 cm^3
• Polarizability: 25.594135 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 2.31

Product Information

• Purity: 95%