methyl 4-(piperidin-1-yl)benzoate

• ChemBase ID: 42851
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: N1(c2ccc(C(=O)OC)cc2)CCCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C13H17NO2/c1-16-13(15)11-5-7-12(8-6-11)14-9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3
• InChIKey: DGHBETAWIXVCFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(piperidin-1-yl)benzoate
• IUPAC Traditional name: methyl 4-(piperidin-1-yl)benzoate
• Synonyms: Methyl 4-(piperidin-1-yl)benzoate; Methyl 4-piperidinobenzenecarboxylate

Database IDs

• CAS Number: 10338-58-6
• MDL Number: MFCD08444024
• PubChem SID: 162047614
• PubChem CID: 15154253

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9309015
• LogD (pH = 7.4): 2.9350793
• Log P: 2.9351327
• Molar Refractivity: 64.6539 cm^3
• Polarizability: 24.362297 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96 °C; 94-96°C

Safety Information

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

Product Information

• Purity: >95%