methyl 4-(pyrrolidin-1-yl)benzoate

• ChemBase ID: 42849
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: N1(c2ccc(C(=O)OC)cc2)CCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C12H15NO2/c1-15-12(14)10-4-6-11(7-5-10)13-8-2-3-9-13/h4-7H,2-3,8-9H2,1H3
• InChIKey: XNIVNLQKURGIAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(pyrrolidin-1-yl)benzoate
• IUPAC Traditional name: methyl 4-(pyrrolidin-1-yl)benzoate
• Synonyms: 1-[4-(Methoxycarbonyl)phenyl]pyrrolidine; Methyl 4-(pyrrolidin-1-yl)benzoate 97%; methyl 4-pyrrolidin-1-ylbenzoate; Methyl 4-(1-pyrrolidinyl)benzenecarboxylate

Database IDs

• CAS Number: 129414-26-2
• MDL Number: MFCD00731259
• PubChem SID: 162047612
• PubChem CID: 6971085

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4889953
• LogD (pH = 7.4): 2.4905443
• Log P: 2.490564
• Molar Refractivity: 60.0529 cm^3
• Polarizability: 22.52111 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142 °C; 140-142°C; 141-143°C

Safety Information

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

Product Information

• Purity: >95%; 97%