propan-2-yl 2-(methylamino)benzoate

• ChemBase ID: 269639
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C(=O)(c1c(NC)cccc1)OC(C)C
• Canonical SMILES: CNc1ccccc1C(=O)OC(C)C
• InChI: InChI=1S/C11H15NO2/c1-8(2)14-11(13)9-6-4-5-7-10(9)12-3/h4-8,12H,1-3H3
• InChIKey: OBKVPPPSOAFJDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-(methylamino)benzoate
• IUPAC Traditional name: isopropyl 2-(methylamino)benzoate
• Synonyms: propan-2-yl 2-(methylamino)benzoate

Database IDs

• MDL Number: MFCD12144174
• PubChem SID: 164325549
• PubChem CID: 570886

CALCULATED PROPERTIES

• Acid pKa: 19.57954
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8726978
• LogD (pH = 7.4): 2.8728817
• Log P: 2.8728838
• Molar Refractivity: 57.4445 cm^3
• Polarizability: 21.410631 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.499

Product Information

• Purity: 95%