3-[2-(3-aminophenyl)ethynyl]benzoic acid

• ChemBase ID: 253685
• Molecular Formular: C15H11NO2
• Molecular Mass: 237.25334
• Monoisotopic Mass: 237.0789786
• SMILES: C(#Cc1cc(N)ccc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: Nc1cccc(c1)C#Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H11NO2/c16-14-6-2-4-12(10-14)8-7-11-3-1-5-13(9-11)15(17)18/h1-6,9-10H,16H2,(H,17,18)
• InChIKey: FFVXLVGENPCMDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-aminophenyl)ethynyl]benzoic acid
• IUPAC Traditional name: 3-[2-(3-aminophenyl)ethynyl]benzoic acid
• Synonyms: 3-[(3-aminophenyl)ethynyl]benzoic acid

Database IDs

• MDL Number: MFCD09376389
• PubChem SID: 164309595
• PubChem CID: 16227969

CALCULATED PROPERTIES

• Acid pKa: 4.1713834
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3638477
• LogD (pH = 7.4): -0.26061296
• Log P: 2.4019322
• Molar Refractivity: 65.8512 cm^3
• Polarizability: 25.949718 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.496

Product Information

• Purity: 95%