ethyl 2-chloro-4-methyl-6-(pyrrolidin-1-yl)benzoate

• ChemBase ID: 80999
• Molecular Formular: C14H18ClNO2
• Molecular Mass: 267.75122
• Monoisotopic Mass: 267.1026065
• SMILES: N1(c2cc(cc(c2C(=O)OCC)Cl)C)CCCC1
• Canonical SMILES: CCOC(=O)c1c(Cl)cc(cc1N1CCCC1)C
• InChI: InChI=1S/C14H18ClNO2/c1-3-18-14(17)13-11(15)8-10(2)9-12(13)16-6-4-5-7-16/h8-9H,3-7H2,1-2H3
• InChIKey: MVVDFWZSLCYOPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-4-methyl-6-(pyrrolidin-1-yl)benzoate
• IUPAC Traditional name: ethyl 2-chloro-4-methyl-6-(pyrrolidin-1-yl)benzoate
• Synonyms: ethyl 2-chloro-4-methyl-6-tetrahydro-1H-pyrrol-1-ylbenzoate

Database IDs

• CAS Number: 59686-39-4
• MDL Number: MFCD00052565
• PubChem SID: 162068118
• PubChem CID: 2776841

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.964834
• LogD (pH = 7.4): 3.964838
• Log P: 3.964838
• Molar Refractivity: 74.6475 cm^3
• Polarizability: 28.029135 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%