1-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 236257
• Molecular Formular: C15H19NO6S
• Molecular Mass: 341.37946
• Monoisotopic Mass: 341.09330833
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)c1cc2c(OCCCO2)cc1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C15H19NO6S/c17-15(18)11-4-6-16(7-5-11)23(19,20)12-2-3-13-14(10-12)22-9-1-8-21-13/h2-3,10-11H,1,4-9H2,(H,17,18)
• InChIKey: AZEWYWODSHSGGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06358010
• PubChem SID: 164292167
• PubChem CID: 3792813

CALCULATED PROPERTIES

• Acid pKa: 3.1621754
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6399107
• LogD (pH = 7.4): -2.7790303
• Log P: 0.67283165
• Molar Refractivity: 82.214 cm^3
• Polarizability: 32.720436 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 178°C
• Hydrophobicity(logP): 1.31

Product Information

• Purity: 95%