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

• ChemBase ID: 47260
• Molecular Formular: C13H18ClNO3
• Molecular Mass: 271.73992
• Monoisotopic Mass: 271.09752112
• SMILES: C(=O)(c1ccc(OC2CCNCC2)cc1)OC.Cl
• Canonical SMILES: COC(=O)c1ccc(cc1)OC1CCNCC1.Cl
• InChI: InChI=1S/C13H17NO3.ClH/c1-16-13(15)10-2-4-11(5-3-10)17-12-6-8-14-9-7-12;/h2-5,12,14H,6-9H2,1H3;1H
• InChIKey: VRLHTHGGZZAAST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 455323-66-7
• MDL Number: MFCD12546302
• PubChem SID: 162052023
• PubChem CID: 53410621

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: 25.429684 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.897

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%