2-[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]acetic acid

• ChemBase ID: 33145
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: c1(nc2c(o1)cccc2)N1CC(CC(=O)O)CCC1
• Canonical SMILES: OC(=O)CC1CCCN(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C14H16N2O3/c17-13(18)8-10-4-3-7-16(9-10)14-15-11-5-1-2-6-12(11)19-14/h1-2,5-6,10H,3-4,7-9H2,(H,17,18)
• InChIKey: NAIQTMXIRACLBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]acetic acid
• IUPAC Traditional name: [1-(1,3-benzoxazol-2-yl)piperidin-3-yl]acetic acid
• Synonyms: [1-(1,3-Benzoxazol-2-yl)piperidin-3-yl]acetic acid

Database IDs

• MDL Number: MFCD09701656
• PubChem SID: 160996452
• PubChem CID: 25219091

CALCULATED PROPERTIES

• Acid pKa: 4.660639
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5545945
• LogD (pH = 7.4): -0.22310364
• Log P: 2.4518251
• Molar Refractivity: 69.505 cm^3
• Polarizability: 27.63514 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false