methyl 4-(pyrrolidin-1-ylmethyl)benzoate

• ChemBase ID: 61690
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: C(=O)(c1ccc(CN2CCCC2)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C13H17NO2/c1-16-13(15)12-6-4-11(5-7-12)10-14-8-2-3-9-14/h4-7H,2-3,8-10H2,1H3
• InChIKey: HWBHHIBLFOMXJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(pyrrolidin-1-ylmethyl)benzoate
• IUPAC Traditional name: methyl 4-(pyrrolidin-1-ylmethyl)benzoate
• Synonyms: Methyl 4-(pyrrolidin-1-ylmethyl)benzoate

Database IDs

• CAS Number: 160598-45-8
• MDL Number: MFCD01452504
• PubChem SID: 162027431
• PubChem CID: 756589

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.86127096
• LogD (pH = 7.4): 0.74621564
• Log P: 2.323917
• Molar Refractivity: 64.167 cm^3
• Polarizability: 24.74743 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil not distilled

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%