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

• ChemBase ID: 33129
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c1(nc2c(o1)cccc2)N1C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCN1c1nc2c(o1)cccc2
• InChI: InChI=1S/C13H14N2O3/c16-12(17)10-6-3-4-8-15(10)13-14-9-5-1-2-7-11(9)18-13/h1-2,5,7,10H,3-4,6,8H2,(H,16,17)
• InChIKey: WXTUPZCUXANAJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11696377
• PubChem SID: 160996436
• PubChem CID: 22617776

CALCULATED PROPERTIES

• Acid pKa: 4.42601
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5447686
• LogD (pH = 7.4): -0.21539941
• Log P: 2.652465
• Molar Refractivity: 64.5969 cm^3
• Polarizability: 25.797235 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false