methyl 3-methoxy-4-(pyrrolidin-1-ylmethyl)benzoate

• ChemBase ID: 65991
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: c1(c(cc(C(=O)OC)cc1)OC)CN1CCCC1
• Canonical SMILES: COC(=O)c1ccc(c(c1)OC)CN1CCCC1
• InChI: InChI=1S/C14H19NO3/c1-17-13-9-11(14(16)18-2)5-6-12(13)10-15-7-3-4-8-15/h5-6,9H,3-4,7-8,10H2,1-2H3
• InChIKey: FTXRHUFBRXSOBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methoxy-4-(pyrrolidin-1-ylmethyl)benzoate
• IUPAC Traditional name: methyl 3-methoxy-4-(pyrrolidin-1-ylmethyl)benzoate
• Synonyms: Methyl 3-methoxy-4-(pyrrolidin-1-ylmethyl)benzoate

Database IDs

• CAS Number: 193964-75-9
• MDL Number: MFCD22126102
• PubChem SID: 162031730
• PubChem CID: 10824510

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5413167
• LogD (pH = 7.4): 1.2310158
• Log P: 2.1662457
• Molar Refractivity: 70.6302 cm^3
• Polarizability: 27.265625 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%