1-(5-methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid

• ChemBase ID: 33154
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: c1(nc2c(o1)ccc(c2)OC)N1CC(C(=O)O)CCC1
• Canonical SMILES: COc1ccc2c(c1)nc(o2)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C14H16N2O4/c1-19-10-4-5-12-11(7-10)15-14(20-12)16-6-2-3-9(8-16)13(17)18/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,18)
• InChIKey: UKQPRBNJAGUDNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(5-methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
• Synonyms: 1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09701642
• PubChem SID: 160996461
• PubChem CID: 25219096

CALCULATED PROPERTIES

• Acid pKa: 4.299023
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.95778114
• LogD (pH = 7.4): -0.7803939
• Log P: 2.183506
• Molar Refractivity: 71.3161 cm^3
• Polarizability: 28.331085 Å^3
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false