2-(ethylamino)-5-methoxybenzoic acid

• ChemBase ID: 276560
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c1(C(=O)O)c(ccc(c1)OC)NCC
• Canonical SMILES: CCNc1ccc(cc1C(=O)O)OC
• InChI: InChI=1S/C10H13NO3/c1-3-11-9-5-4-7(14-2)6-8(9)10(12)13/h4-6,11H,3H2,1-2H3,(H,12,13)
• InChIKey: PLDWSCZYLRHFIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-5-methoxybenzoic acid
• IUPAC Traditional name: 2-(ethylamino)-5-methoxybenzoic acid
• Synonyms: 2-(ethylamino)-5-methoxybenzoic acid

Database IDs

• MDL Number: MFCD19382221
• PubChem SID: 164332470
• PubChem CID: 54594238

CALCULATED PROPERTIES

• Acid pKa: 2.164453
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.55600864
• LogD (pH = 7.4): -0.8715057
• Log P: 0.76810926
• Molar Refractivity: 54.7198 cm^3
• Polarizability: 20.01586 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.938

Product Information

• Purity: 95%