1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidine-4-carboxylic acid

• ChemBase ID: 43371
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: C(=O)(C1CCN(Cc2cc3c(OCC3)cc2)CC1)O
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C15H19NO3/c17-15(18)12-3-6-16(7-4-12)10-11-1-2-14-13(9-11)5-8-19-14/h1-2,9,12H,3-8,10H2,(H,17,18)
• InChIKey: LHSVLAAWDJCGAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidine-4-carboxylic acid
• Synonyms: 1-(2,3-Dihydrobenzo[b]furan-5-ylmethyl)piperidine-4-carboxylic acid; 1-(2,3-Dihydro-1-benzofuran-5-ylmethyl)-4-piperidinecarboxylic acid

Database IDs

• MDL Number: MFCD03645498
• PubChem SID: 162048134
• PubChem CID: 5116195

CALCULATED PROPERTIES

• Acid pKa: 3.791288
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8650214
• LogD (pH = 7.4): -0.86963344
• Log P: -0.8605867
• Molar Refractivity: 72.7554 cm^3
• Polarizability: 28.079699 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278 - 281 °C; 278-281°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%