2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetic acid

• ChemBase ID: 33144
• Molecular Formular: C14H15ClN2O3
• Molecular Mass: 294.7335
• Monoisotopic Mass: 294.07712003
• SMILES: c1(nc2c(o1)cc(cc2)Cl)N1CC(CC(=O)O)CCC1
• Canonical SMILES: OC(=O)CC1CCCN(C1)c1nc2c(o1)cc(cc2)Cl
• InChI: InChI=1S/C14H15ClN2O3/c15-10-3-4-11-12(7-10)20-14(16-11)17-5-1-2-9(8-17)6-13(18)19/h3-4,7,9H,1-2,5-6,8H2,(H,18,19)
• InChIKey: UFYMPRPQTRWLAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetic acid
• IUPAC Traditional name: [1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetic acid
• Synonyms: [1-(6-Chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-acetic acid

Database IDs

• MDL Number: MFCD09701663
• PubChem SID: 160996451
• PubChem CID: 25219090

CALCULATED PROPERTIES

• Acid pKa: 4.5017223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0172677
• LogD (pH = 7.4): 0.24824028
• Log P: 3.0558698
• Molar Refractivity: 74.3098 cm^3
• Polarizability: 29.538921 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