1-(6-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 33126
• Molecular Formular: C13H13ClN2O3
• Molecular Mass: 280.70692
• Monoisotopic Mass: 280.06146997
• SMILES: c1(nc2c(o1)cc(cc2)Cl)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1nc2c(o1)cc(cc2)Cl
• InChI: InChI=1S/C13H13ClN2O3/c14-9-1-2-10-11(7-9)19-13(15-10)16-5-3-8(4-6-16)12(17)18/h1-2,7-8H,3-6H2,(H,17,18)
• InChIKey: QLKPIUVTPNKDQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(6-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(6-Chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09701657
• PubChem SID: 160996433
• PubChem CID: 25219076

CALCULATED PROPERTIES

• Acid pKa: 4.360688
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.621274
• LogD (pH = 7.4): -0.12873232
• Log P: 2.7893145
• Molar Refractivity: 69.8117 cm^3
• Polarizability: 27.70715 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