3-[2-(piperidin-1-yl)ethoxy]benzoic acid

• ChemBase ID: 31876
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C(=O)(c1cc(OCCN2CCCCC2)ccc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C14H19NO3/c16-14(17)12-5-4-6-13(11-12)18-10-9-15-7-2-1-3-8-15/h4-6,11H,1-3,7-10H2,(H,16,17)
• InChIKey: NYOVKCSFMUODAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(piperidin-1-yl)ethoxy]benzoic acid
• IUPAC Traditional name: 3-[2-(piperidin-1-yl)ethoxy]benzoic acid
• Synonyms: 3-(2-Piperidin-1-yl-ethoxy)-benzoic acid

Database IDs

• CAS Number: 765270-93-7
• MDL Number: MFCD09036575
• PubChem SID: 160995183
• PubChem CID: 23009904

CALCULATED PROPERTIES

• Acid pKa: 3.630269
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3915003
• LogD (pH = 7.4): -0.3988272
• Log P: -0.38854253
• Molar Refractivity: 69.9385 cm^3
• Polarizability: 27.018202 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false