(2E)-3-phenylprop-2-en-1-yl 2-aminobenzoate

• ChemBase ID: 302358
• Molecular Formular: C16H15NO2
• Molecular Mass: 253.2958
• Monoisotopic Mass: 253.11027873
• SMILES: c1ccc(cc1)/C=C/COC(=O)c1ccccc1N
• Canonical SMILES: O=C(c1ccccc1N)OC/C=C/c1ccccc1
• InChI: InChI=1S/C16H15NO2/c17-15-11-5-4-10-14(15)16(18)19-12-6-9-13-7-2-1-3-8-13/h1-11H,12,17H2/b9-6+
• InChIKey: GABQNAFEZZDSCM-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-phenylprop-2-en-1-yl 2-aminobenzoate
• IUPAC Traditional name: cinnamyl anthranilate
• Synonyms: 2-Aminobenzoic acid cinnamyl ester; Cinnamyl anthranilate; Anthranilic acid cinnamyl ester; 邻氨基苯甲酸肉桂酯

Database IDs

• CAS Number: 87-29-6
• EC Number: 201-738-8
• MDL Number: MFCD00053631
• Beilstein Number: 2733435
• Merck Index: 142303

CALCULATED PROPERTIES

• Acid pKa: 19.39084
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1319947
• LogD (pH = 7.4): 4.132183
• Log P: 4.1321855
• Molar Refractivity: 77.7149 cm^3
• Polarizability: 29.01196 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-66°C
• Boiling Point: 322°C
• Density: 1.180

Safety Information

• RTECS: CB2725000
• TSCA Listed: 是

Product Information

• Purity: 99%