4-chloro-2-(ethylamino)benzoic acid

• ChemBase ID: 276570
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: c1(c(cc(cc1)Cl)NCC)C(=O)O
• Canonical SMILES: CCNc1cc(Cl)ccc1C(=O)O
• InChI: InChI=1S/C9H10ClNO2/c1-2-11-8-5-6(10)3-4-7(8)9(12)13/h3-5,11H,2H2,1H3,(H,12,13)
• InChIKey: VYPGPUCXQSDVFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(ethylamino)benzoic acid
• IUPAC Traditional name: 4-chloro-2-(ethylamino)benzoic acid
• Synonyms: 4-chloro-2-(ethylamino)benzoic acid

Database IDs

• MDL Number: MFCD17290557
• PubChem SID: 164332480
• PubChem CID: 12776522

CALCULATED PROPERTIES

• Acid pKa: 4.7281814
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7735138
• LogD (pH = 7.4): 0.009765193
• Log P: 2.7144594
• Molar Refractivity: 53.0614 cm^3
• Polarizability: 19.39623 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.737

Product Information

• Purity: 95%