ethyl 2-amino-5-phenylbenzoate

• ChemBase ID: 266496
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: c1(cc(ccc1N)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(ccc1N)c1ccccc1
• InChI: InChI=1S/C15H15NO2/c1-2-18-15(17)13-10-12(8-9-14(13)16)11-6-4-3-5-7-11/h3-10H,2,16H2,1H3
• InChIKey: JOIQYEPWQHFNRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-phenylbenzoate
• IUPAC Traditional name: ethyl 2-amino-5-phenylbenzoate
• Synonyms: ethyl 2-amino-5-phenylbenzoate

Database IDs

• MDL Number: MFCD12602975
• PubChem SID: 164322406
• PubChem CID: 47002719

CALCULATED PROPERTIES

• Acid pKa: 19.130592
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8016863
• LogD (pH = 7.4): 3.8018284
• Log P: 3.80183
• Molar Refractivity: 72.6685 cm^3
• Polarizability: 28.712591 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 4.541

Product Information

• Purity: 95%