methyl 4-[4-(hydroxymethyl)piperidin-1-yl]benzoate

• ChemBase ID: 43872
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: N1(c2ccc(C(=O)OC)cc2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C14H19NO3/c1-18-14(17)12-2-4-13(5-3-12)15-8-6-11(10-16)7-9-15/h2-5,11,16H,6-10H2,1H3
• InChIKey: ZIIVWFQRLJHUNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[4-(hydroxymethyl)piperidin-1-yl]benzoate
• IUPAC Traditional name: methyl 4-[4-(hydroxymethyl)piperidin-1-yl]benzoate
• Synonyms: methyl 4-[4-(hydroxymethyl)piperidino]benzenecarboxylate; Methyl 4-[4-(hydroxymethyl)piperidino]-benzenecarboxylate; Methyl 4-[4-(hydroxymethyl)piperidin-1-yl]benzoate

Database IDs

• CAS Number: 392690-98-1
• MDL Number: MFCD08689747
• PubChem SID: 162048635
• PubChem CID: 18526166

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.8595259
• LogD (pH = 7.4): 1.8633777
• Log P: 1.8634269
• Molar Refractivity: 71.0542 cm^3
• Polarizability: 26.830492 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.467152
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 111 - 113 °C; 111-113°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%