methyl 3-(piperidin-4-yloxy)benzoate hydrochloride

• ChemBase ID: 20961
• Molecular Formular: C13H18ClNO3
• Molecular Mass: 271.73992
• Monoisotopic Mass: 271.09752112
• SMILES: C(=O)(c1cc(OC2CCNCC2)ccc1)OC.Cl
• Canonical SMILES: COC(=O)c1cccc(c1)OC1CCNCC1.Cl
• InChI: InChI=1S/C13H17NO3.ClH/c1-16-13(15)10-3-2-4-12(9-10)17-11-5-7-14-8-6-11;/h2-4,9,11,14H,5-8H2,1H3;1H
• InChIKey: RVEADBKOIBZGJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(piperidin-4-yloxy)benzoate hydrochloride
• IUPAC Traditional name: methyl 3-(piperidin-4-yloxy)benzoate hydrochloride
• Synonyms: Methyl 3-(4-piperidinyloxy)benzoate hydrochloride

Database IDs

• CAS Number: 936128-98-2
• MDL Number: MFCD10687220
• PubChem SID: 160984268
• PubChem CID: 46735683

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.744589
• LogD (pH = 7.4): -0.9002704
• Log P: 1.4628097
• Molar Refractivity: 64.7029 cm^3
• Polarizability: 25.430216 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