methyl 3-methoxy-4-(piperidin-4-ylmethoxy)benzoate hydrochloride

• ChemBase ID: 53764
• Molecular Formular: C15H22ClNO4
• Molecular Mass: 315.79248
• Monoisotopic Mass: 315.12373587
• SMILES: C(=O)(c1cc(c(OCC2CCNCC2)cc1)OC)OC.Cl
• Canonical SMILES: COC(=O)c1ccc(c(c1)OC)OCC1CCNCC1.Cl
• InChI: InChI=1S/C15H21NO4.ClH/c1-18-14-9-12(15(17)19-2)3-4-13(14)20-10-11-5-7-16-8-6-11;/h3-4,9,11,16H,5-8,10H2,1-2H3;1H
• InChIKey: LTCRCAZFDRHEJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methoxy-4-(piperidin-4-ylmethoxy)benzoate hydrochloride
• IUPAC Traditional name: methyl 3-methoxy-4-(piperidin-4-ylmethoxy)benzoate hydrochloride
• Synonyms: methyl 3-methoxy-4-(piperidin-4-ylmethoxy)benzoate hydrochloride; Methyl 3-methoxy-4-(piperidin-4-ylmethoxy)-benzoate hydrochloride

Database IDs

• MDL Number: MFCD18157678
• PubChem SID: 162058527
• PubChem CID: 53396485

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4656817
• LogD (pH = 7.4): -1.004911
• Log P: 1.7657392
• Molar Refractivity: 75.9841 cm^3
• Polarizability: 29.7993 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225 °C; 223-225°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%