methyl 5-methyl-2-{[(2E)-1-phenylpyrrolidin-2-ylidene]amino}benzoate

• ChemBase ID: 173995
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: c1(ccc(c(c1)C(=O)OC)/N=C/1\CCCN1c1ccccc1)C
• Canonical SMILES: COC(=O)c1cc(C)ccc1/N=C/1\CCCN1c1ccccc1
• InChI: InChI=1S/C19H20N2O2/c1-14-10-11-17(16(13-14)19(22)23-2)20-18-9-6-12-21(18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3/b20-18+
• InChIKey: UULHQJGYMNTWJE-CZIZESTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methyl-2-{[(2E)-1-phenylpyrrolidin-2-ylidene]amino}benzoate
• IUPAC Traditional name: methyl 5-methyl-2-{[(2E)-1-phenylpyrrolidin-2-ylidene]amino}benzoate
• Synonyms: 5-Methyl-2-[(1-phenyl-2-pyrrolidinylidene)amino]benzoic Acid Methyl Ester; Methyl 5-Methyl-2-[(1-phenylpyrrolidene)amino]benzoate

Database IDs

• CAS Number: 856925-73-0
• PubChem SID: 164229905
• PubChem CID: 4176842

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9266164
• LogD (pH = 7.4): 4.1830072
• Log P: 4.1875486
• Molar Refractivity: 93.8632 cm^3
• Polarizability: 34.588978 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid
• Melting Point: 110-112°C

DETAILS

Toronto Research Chemicals - M323010

A useful synthetic intermediate.