methyl 4-{[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}butanoate

• ChemBase ID: 243117
• Molecular Formular: C12H20N2O3
• Molecular Mass: 240.2988
• Monoisotopic Mass: 240.14739251
• SMILES: c1(c(onc1C)C)CN(CCCC(=O)OC)C
• Canonical SMILES: COC(=O)CCCN(Cc1c(C)noc1C)C
• InChI: InChI=1S/C12H20N2O3/c1-9-11(10(2)17-13-9)8-14(3)7-5-6-12(15)16-4/h5-8H2,1-4H3
• InChIKey: MJSROUDIVHYVEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}butanoate
• IUPAC Traditional name: methyl 4-{[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}butanoate
• Synonyms: methyl 4-{[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}butanoate

Database IDs

• MDL Number: MFCD15506907
• PubChem SID: 164299027
• PubChem CID: 62012297

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.488417
• LogD (pH = 7.4): 0.23530221
• Log P: 0.7596708
• Molar Refractivity: 66.092 cm^3
• Polarizability: 25.044294 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.096

Product Information

• Purity: 95%