methyl 2-(piperidin-4-yloxy)benzoate hydrochloride

• ChemBase ID: 47052
• Molecular Formular: C13H18ClNO3
• Molecular Mass: 271.73992
• Monoisotopic Mass: 271.09752112
• SMILES: c1(C(=O)OC)c(OC2CCNCC2)cccc1.Cl
• Canonical SMILES: COC(=O)c1ccccc1OC1CCNCC1.Cl
• InChI: InChI=1S/C13H17NO3.ClH/c1-16-13(15)11-4-2-3-5-12(11)17-10-6-8-14-9-7-10;/h2-5,10,14H,6-9H2,1H3;1H
• InChIKey: BKQDDZQTKYSIJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(piperidin-4-yloxy)benzoate hydrochloride
• IUPAC Traditional name: methyl 2-(piperidin-4-yloxy)benzoate hydrochloride
• Synonyms: Methyl 2-(4-piperidinyloxy)benzoate hydrochloride

Database IDs

• MDL Number: MFCD12546301
• PubChem SID: 162051815
• PubChem CID: 53410591

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.744589
• LogD (pH = 7.4): -0.90027016
• Log P: 1.4628097
• Molar Refractivity: 64.7029 cm^3
• Polarizability: 25.43244 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false