methyl 2-(ethylamino)benzoate

• ChemBase ID: 275739
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1(C(=O)OC)c(NCC)cccc1
• Canonical SMILES: CCNc1ccccc1C(=O)OC
• InChI: InChI=1S/C10H13NO2/c1-3-11-9-7-5-4-6-8(9)10(12)13-2/h4-7,11H,3H2,1-2H3
• InChIKey: BRBHQHMXEKVTRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(ethylamino)benzoate
• IUPAC Traditional name: methyl 2-(ethylamino)benzoate
• Synonyms: methyl 2-(ethylamino)benzoate

Database IDs

• MDL Number: MFCD07439810
• PubChem SID: 164331649
• PubChem CID: 13097902

CALCULATED PROPERTIES

• Acid pKa: 18.728645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4559863
• LogD (pH = 7.4): 2.4563048
• Log P: 2.4563088
• Molar Refractivity: 53.0257 cm^3
• Polarizability: 19.569733 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.19

Product Information

• Purity: 95%