1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 239654
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c1(nc2c(o1)cccc2)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C13H14N2O3/c16-12(17)9-5-7-15(8-6-9)13-14-10-3-1-2-4-11(10)18-13/h1-4,9H,5-8H2,(H,16,17)
• InChIKey: OWLMBHUAWNJFSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD03830245
• PubChem SID: 164295564
• PubChem CID: 2302258

CALCULATED PROPERTIES

• Acid pKa: 4.5276356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.170071
• LogD (pH = 7.4): -0.6012789
• Log P: 2.1852698
• Molar Refractivity: 65.0069 cm^3
• Polarizability: 25.797348 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.805

Product Information

• Purity: 95%