methyl 3-[2-(3-aminophenyl)ethynyl]benzoate

• ChemBase ID: 253744
• Molecular Formular: C16H13NO2
• Molecular Mass: 251.27992
• Monoisotopic Mass: 251.09462866
• SMILES: C(#Cc1cc(N)ccc1)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C#Cc1cccc(c1)N
• InChI: InChI=1S/C16H13NO2/c1-19-16(18)14-6-2-4-12(10-14)8-9-13-5-3-7-15(17)11-13/h2-7,10-11H,17H2,1H3
• InChIKey: QMYBRFSACGHKPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-(3-aminophenyl)ethynyl]benzoate
• IUPAC Traditional name: methyl 3-[2-(3-aminophenyl)ethynyl]benzoate
• Synonyms: methyl 3-[(3-aminophenyl)ethynyl]benzoate

Database IDs

• MDL Number: MFCD09388769
• PubChem SID: 164309654
• PubChem CID: 16227998

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2607725
• LogD (pH = 7.4): 3.2687633
• Log P: 3.2688663
• Molar Refractivity: 70.6203 cm^3
• Polarizability: 28.05011 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.722

Product Information

• Purity: 95%