1-(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 272128
• Molecular Formular: C15H16ClNO4
• Molecular Mass: 309.74484
• Monoisotopic Mass: 309.07678568
• SMILES: N1(C(=O)C2Oc3c(C2)cc(cc3)Cl)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)C1Cc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C15H16ClNO4/c16-11-3-4-12-10(6-11)7-13(21-12)14(18)17-5-1-2-9(8-17)15(19)20/h3-4,6,9,13H,1-2,5,7-8H2,(H,19,20)
• InChIKey: SMCHLATVDOUCBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)carbonyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD13668569
• PubChem SID: 164328038
• PubChem CID: 43355859

CALCULATED PROPERTIES

• Acid pKa: 3.8349924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35046858
• LogD (pH = 7.4): -1.2270875
• Log P: 2.018875
• Molar Refractivity: 76.309 cm^3
• Polarizability: 29.798733 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.461

Product Information

• Purity: 95%